1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid

C28H26N2O4+2 — CID 10817559

IUPAC1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid
SMILESO=C(O)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H24N2O4/c31-27(32)25-11-15-29(16-12-25)19-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)20-30-17-13-26(14-18-30)28(33)34/h3-18H,1-2,19-20H2/p+2
InChIKeyTWCUUPHVTCRWRF-UHFFFAOYSA-P
MW454.53 g/mol
LogP3.54
Rot. Bonds9

About 1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid

1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid (PubChem CID 10817559) has the molecular formula C28H26N2O4+2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid
PubChem CID10817559
Molecular FormulaC28H26N2O4+2
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid
SMILESO=C(O)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H24N2O4/c31-27(32)25-11-15-29(16-12-25)19-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)20-30-17-13-26(14-18-30)28(33)34/h3-18H,1-2,19-20H2/p+2
InChIKeyTWCUUPHVTCRWRF-UHFFFAOYSA-P
XLogP3.54
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid?
The IUPAC name of 1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid (CID 10817559) is 1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid is O=C(O)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid?
The InChIKey is TWCUUPHVTCRWRF-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H24N2O4/c31-27(32)25-11-15-29(16-12-25)19-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)20-30-17-13-26(14-18-30)28(33)34/h3-18H,1-2,19-20H2/p+2.
What are the key properties of 1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid?
1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[4-[(4-carboxypyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 10817559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).