ChemSpider 2D Image | (2E)-3-[(1S,8R)-8-{[(2Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino}-5-carboxy-7-oxo-2-thiabicyclo[4.2.0]oct-4-en-4-yl]-N,N-bis(2-hydroxyethyl)-N-methyl-2-propen-1-aminium | C21H29N6O7S2

(2E)-3-[(1S,8R)-8-{[(2Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino}-5-carboxy-7-oxo-2-thiabicyclo[4.2.0]oct-4-en-4-yl]-N,N-bis(2-hydroxyethyl)-N-methyl-2-propen-1-aminium

  • Molecular FormulaC21H29N6O7S2
  • Average mass541.620 Da
  • Monoisotopic mass541.153381 Da
  • ChemSpider ID8944125

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-[(1S,8R)-8-{[(2Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino}-5-carboxy-7-oxo-2-thiabicyclo[4.2.0]oct-4-en-4-yl]-N,N-bis(2-hydroxyethyl)-N-methyl-2-propen-1-aminium [ACD/IUPAC Name]
(2E)-3-[(1S,8R)-8-{[(2Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino}-5-carboxy-7-oxo-2-thiabicyclo[4.2.0]oct-4-en-4-yl]-N,N-bis(2-hydroxyethyl)-N-methyl-2-propen-1-aminium [German] [ACD/IUPAC Name]
(2E)-3-[(1S,8R)-8-{[(2Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(méthoxyimino)acétyl]amino}-5-carboxy-7-oxo-2-thiabicyclo[4.2.0]oct-4-én-4-yl]-N,N-bis(2-hydroxyéthyl)-N-méthyl-2-propén-1-aminium [French] [ACD/IUPAC Name]
2-Propen-1-aminium, 3-[(1S,8R)-8-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)-1-oxoethyl]amino]-5-carboxy-7-oxo-2-thiabicyclo[4.2.0]oct-4-en-4-yl]-N,N-bis(2-hydroxyethyl)-N-methyl-, (2E)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -3.94
ACD/LogD (pH 5.5): -3.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 251 Å2
Polarizability:
Surface Tension:
Molar Volume:

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