6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid

C44H44N4O4+2 — CID 121289782

IUPAC6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESO=C(O)CCCCC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCC(=O)O)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C44H42N4O4/c49-42(50)12-6-2-8-26-47-28-22-35(23-29-47)33-14-18-37(19-15-33)40-32-41(46-44(45-40)39-10-4-1-5-11-39)38-20-16-34(17-21-38)36-24-30-48(31-25-36)27-9-3-7-13-43(51)52/h1,4-5,10-11,14-25,28-32H,2-3,6-9,12-13,26-27H2/p+2
InChIKeyJPDPJFYLVAGZFG-UHFFFAOYSA-P
MW692.86 g/mol
LogP8.68
Rot. Bonds17

About 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid

6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 121289782) has the molecular formula C44H44N4O4+2 and a molecular weight of 692.86 g/mol. Its IUPAC name is 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
PubChem CID121289782
Molecular FormulaC44H44N4O4+2
Molecular Weight692.86 g/mol
Exact Mass692.34
IUPAC Name6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESO=C(O)CCCCC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCC(=O)O)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C44H42N4O4/c49-42(50)12-6-2-8-26-47-28-22-35(23-29-47)33-14-18-37(19-15-33)40-32-41(46-44(45-40)39-10-4-1-5-11-39)38-20-16-34(17-21-38)36-24-30-48(31-25-36)27-9-3-7-13-43(51)52/h1,4-5,10-11,14-25,28-32H,2-3,6-9,12-13,26-27H2/p+2
InChIKeyJPDPJFYLVAGZFG-UHFFFAOYSA-P
XLogP8.68
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid (CID 121289782) is 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid is O=C(O)CCCCC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCC(=O)O)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?
The InChIKey is JPDPJFYLVAGZFG-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H42N4O4/c49-42(50)12-6-2-8-26-47-28-22-35(23-29-47)33-14-18-37(19-15-33)40-32-41(46-44(45-40)39-10-4-1-5-11-39)38-20-16-34(17-21-38)36-24-30-48(31-25-36)27-9-3-7-13-43(51)52/h1,4-5,10-11,14-25,28-32H,2-3,6-9,12-13,26-27H2/p+2.
What are the key properties of 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?
6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 692.86 g/mol, XLogP of 8.68, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 121289782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).