2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid

C27H31N2O4P+2 — CID 158137042

IUPAC2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESCc1cc(/C=C/c2cc[n+](CCP(=O)(O)O)cc2)c(C)cc1/C=C/c1cc[n+](CCC=O)cc1
InChIInChI=1S/C27H29N2O4P/c1-22-21-27(7-5-25-10-15-29(16-11-25)17-19-34(31,32)33)23(2)20-26(22)6-4-24-8-13-28(14-9-24)12-3-18-30/h4-11,13-16,18,20-21H,3,12,17,19H2,1-2H3/p+2/b6-4+,7-5+
InChIKeyCMCVRJFXAPYPAX-YDFGWWAZSA-P
MW478.53 g/mol
LogP3.99
Rot. Bonds10

About 2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid

2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (PubChem CID 158137042) has the molecular formula C27H31N2O4P+2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
PubChem CID158137042
Molecular FormulaC27H31N2O4P+2
Molecular Weight478.53 g/mol
Exact Mass478.20
IUPAC Name2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESCc1cc(/C=C/c2cc[n+](CCP(=O)(O)O)cc2)c(C)cc1/C=C/c1cc[n+](CCC=O)cc1
InChIInChI=1S/C27H29N2O4P/c1-22-21-27(7-5-25-10-15-29(16-11-25)17-19-34(31,32)33)23(2)20-26(22)6-4-24-8-13-28(14-9-24)12-3-18-30/h4-11,13-16,18,20-21H,3,12,17,19H2,1-2H3/p+2/b6-4+,7-5+
InChIKeyCMCVRJFXAPYPAX-YDFGWWAZSA-P
XLogP3.99
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid (CID 158137042) is 2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid is Cc1cc(/C=C/c2cc[n+](CCP(=O)(O)O)cc2)c(C)cc1/C=C/c1cc[n+](CCC=O)cc1.
What is the InChIKey of 2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The InChIKey is CMCVRJFXAPYPAX-YDFGWWAZSA-P. The full InChI is InChI=1S/C27H29N2O4P/c1-22-21-27(7-5-25-10-15-29(16-11-25)17-19-34(31,32)33)23(2)20-26(22)6-4-24-8-13-28(14-9-24)12-3-18-30/h4-11,13-16,18,20-21H,3,12,17,19H2,1-2H3/p+2/b6-4+,7-5+.
What are the key properties of 2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid?
2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid has a molecular weight of 478.53 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[2,5-dimethyl-4-[(E)-2-[1-(3-oxopropyl)pyridin-1-ium-4-yl]ethenyl]phenyl]ethenyl]pyridin-1-ium-1-yl]ethylphosphonic acid is sourced from PubChem (CID 158137042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).