2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid

C30H31N2O12S3+ — CID 3535696

IUPAC2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid
SMILESCOc1ccc(-c2cc(-c3ccc(S(=O)(=O)O)cc3)[n+](CCCCC(N)C(=O)O)c(-c3ccc(S(=O)(=O)O)cc3)c2)cc1S(=O)(=O)O
InChIInChI=1S/C30H30N2O12S3/c1-44-28-14-9-21(18-29(28)47(41,42)43)22-16-26(19-5-10-23(11-6-19)45(35,36)37)32(15-3-2-4-25(31)30(33)34)27(17-22)20-7-12-24(13-8-20)46(38,39)40/h5-14,16-18,25H,2-4,15,31H2,1H3,(H3-,33,34,35,36,37,38,39,40,41,42,43)/p+1
InChIKeyZHKXXVXVYNEQOZ-UHFFFAOYSA-O
MW707.78 g/mol
LogP3.31
Rot. Bonds13

About 2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid

2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 3535696) has the molecular formula C30H31N2O12S3+ and a molecular weight of 707.78 g/mol. Its IUPAC name is 2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid
PubChem CID3535696
Molecular FormulaC30H31N2O12S3+
Molecular Weight707.78 g/mol
Exact Mass707.10
IUPAC Name2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid
SMILESCOc1ccc(-c2cc(-c3ccc(S(=O)(=O)O)cc3)[n+](CCCCC(N)C(=O)O)c(-c3ccc(S(=O)(=O)O)cc3)c2)cc1S(=O)(=O)O
InChIInChI=1S/C30H30N2O12S3/c1-44-28-14-9-21(18-29(28)47(41,42)43)22-16-26(19-5-10-23(11-6-19)45(35,36)37)32(15-3-2-4-25(31)30(33)34)27(17-22)20-7-12-24(13-8-20)46(38,39)40/h5-14,16-18,25H,2-4,15,31H2,1H3,(H3-,33,34,35,36,37,38,39,40,41,42,43)/p+1
InChIKeyZHKXXVXVYNEQOZ-UHFFFAOYSA-O
XLogP3.31
TPSA239.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.78
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid?
The IUPAC name of 2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid (CID 3535696) is 2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid is COc1ccc(-c2cc(-c3ccc(S(=O)(=O)O)cc3)[n+](CCCCC(N)C(=O)O)c(-c3ccc(S(=O)(=O)O)cc3)c2)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid?
The InChIKey is ZHKXXVXVYNEQOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H30N2O12S3/c1-44-28-14-9-21(18-29(28)47(41,42)43)22-16-26(19-5-10-23(11-6-19)45(35,36)37)32(15-3-2-4-25(31)30(33)34)27(17-22)20-7-12-24(13-8-20)46(38,39)40/h5-14,16-18,25H,2-4,15,31H2,1H3,(H3-,33,34,35,36,37,38,39,40,41,42,43)/p+1.
What are the key properties of 2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid?
2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 707.78 g/mol, XLogP of 3.31, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 3535696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).