6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid

C47H47FN4O6+2 — CID 121289802

IUPAC6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESO=C(O)CCCCC[n+]1ccc(-c2ccc(-c3nc(-c4cccc(F)c4)nc(-c4ccc(-c5cc[n+](CCCCCC(=O)O)cc5)cc4)c3CCC(=O)O)cc2)cc1
InChIInChI=1S/C47H45FN4O6/c48-40-9-7-8-39(32-40)47-49-45(37-16-12-33(13-17-37)35-22-28-51(29-23-35)26-5-1-3-10-42(53)54)41(20-21-44(57)58)46(50-47)38-18-14-34(15-19-38)36-24-30-52(31-25-36)27-6-2-4-11-43(55)56/h7-9,12-19,22-25,28-32H,1-6,10-11,20-21,26-27H2,(H-2,53,54,55,56,57,58)/p+2
InChIKeyZYLWVALZHANROI-UHFFFAOYSA-P
MW782.91 g/mol
LogP8.83
Rot. Bonds20

About 6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid

6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 121289802) has the molecular formula C47H47FN4O6+2 and a molecular weight of 782.91 g/mol. Its IUPAC name is 6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
PubChem CID121289802
Molecular FormulaC47H47FN4O6+2
Molecular Weight782.91 g/mol
Exact Mass782.35
IUPAC Name6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESO=C(O)CCCCC[n+]1ccc(-c2ccc(-c3nc(-c4cccc(F)c4)nc(-c4ccc(-c5cc[n+](CCCCCC(=O)O)cc5)cc4)c3CCC(=O)O)cc2)cc1
InChIInChI=1S/C47H45FN4O6/c48-40-9-7-8-39(32-40)47-49-45(37-16-12-33(13-17-37)35-22-28-51(29-23-35)26-5-1-3-10-42(53)54)41(20-21-44(57)58)46(50-47)38-18-14-34(15-19-38)36-24-30-52(31-25-36)27-6-2-4-11-43(55)56/h7-9,12-19,22-25,28-32H,1-6,10-11,20-21,26-27H2,(H-2,53,54,55,56,57,58)/p+2
InChIKeyZYLWVALZHANROI-UHFFFAOYSA-P
XLogP8.83
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.91
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid (CID 121289802) is 6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid is O=C(O)CCCCC[n+]1ccc(-c2ccc(-c3nc(-c4cccc(F)c4)nc(-c4ccc(-c5cc[n+](CCCCCC(=O)O)cc5)cc4)c3CCC(=O)O)cc2)cc1.
What is the InChIKey of 6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?
The InChIKey is ZYLWVALZHANROI-UHFFFAOYSA-P. The full InChI is InChI=1S/C47H45FN4O6/c48-40-9-7-8-39(32-40)47-49-45(37-16-12-33(13-17-37)35-22-28-51(29-23-35)26-5-1-3-10-42(53)54)41(20-21-44(57)58)46(50-47)38-18-14-34(15-19-38)36-24-30-52(31-25-36)27-6-2-4-11-43(55)56/h7-9,12-19,22-25,28-32H,1-6,10-11,20-21,26-27H2,(H-2,53,54,55,56,57,58)/p+2.
What are the key properties of 6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?
6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 782.91 g/mol, XLogP of 8.83, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[5-(2-carboxyethyl)-6-[4-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]phenyl]-2-(3-fluorophenyl)pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 121289802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).