3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid

C42H40N4O4+2 — CID 121289793

IUPAC3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid
SMILESCCCC[n+]1ccc(-c2ccc(-c3nc(-c4ccc(CC(=O)O)cc4)nc(-c4ccc(-c5cc[n+](CCC(=O)O)cc5)cc4)c3C)cc2)cc1
InChIInChI=1S/C42H38N4O4/c1-3-4-22-45-23-17-33(18-24-45)31-9-13-35(14-10-31)40-29(2)41(44-42(43-40)37-7-5-30(6-8-37)28-39(49)50)36-15-11-32(12-16-36)34-19-25-46(26-20-34)27-21-38(47)48/h5-20,23-26H,3-4,21-22,27-28H2,1-2H3/p+2
InChIKeyBWPBKUPRBCPMIW-UHFFFAOYSA-P
MW664.81 g/mol
LogP7.60
Rot. Bonds13

About 3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid

3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid (PubChem CID 121289793) has the molecular formula C42H40N4O4+2 and a molecular weight of 664.81 g/mol. Its IUPAC name is 3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid
PubChem CID121289793
Molecular FormulaC42H40N4O4+2
Molecular Weight664.81 g/mol
Exact Mass664.30
IUPAC Name3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid
SMILESCCCC[n+]1ccc(-c2ccc(-c3nc(-c4ccc(CC(=O)O)cc4)nc(-c4ccc(-c5cc[n+](CCC(=O)O)cc5)cc4)c3C)cc2)cc1
InChIInChI=1S/C42H38N4O4/c1-3-4-22-45-23-17-33(18-24-45)31-9-13-35(14-10-31)40-29(2)41(44-42(43-40)37-7-5-30(6-8-37)28-39(49)50)36-15-11-32(12-16-36)34-19-25-46(26-20-34)27-21-38(47)48/h5-20,23-26H,3-4,21-22,27-28H2,1-2H3/p+2
InChIKeyBWPBKUPRBCPMIW-UHFFFAOYSA-P
XLogP7.60
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid (CID 121289793) is 3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid is CCCC[n+]1ccc(-c2ccc(-c3nc(-c4ccc(CC(=O)O)cc4)nc(-c4ccc(-c5cc[n+](CCC(=O)O)cc5)cc4)c3C)cc2)cc1.
What is the InChIKey of 3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid?
The InChIKey is BWPBKUPRBCPMIW-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H38N4O4/c1-3-4-22-45-23-17-33(18-24-45)31-9-13-35(14-10-31)40-29(2)41(44-42(43-40)37-7-5-30(6-8-37)28-39(49)50)36-15-11-32(12-16-36)34-19-25-46(26-20-34)27-21-38(47)48/h5-20,23-26H,3-4,21-22,27-28H2,1-2H3/p+2.
What are the key properties of 3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid?
3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid has a molecular weight of 664.81 g/mol, XLogP of 7.60, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[6-[4-(1-butylpyridin-1-ium-4-yl)phenyl]-2-[4-(carboxymethyl)phenyl]-5-methylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 121289793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).