5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid

C28H28NO10S3+ — CID 3489920

IUPAC5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid
SMILESCCCC[n+]1c(-c2ccc(S(=O)(=O)O)cc2)cc(-c2ccc(OC)c(S(=O)(=O)O)c2)cc1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H27NO10S3/c1-3-4-15-29-25(19-5-10-23(11-6-19)40(30,31)32)16-22(21-9-14-27(39-2)28(18-21)42(36,37)38)17-26(29)20-7-12-24(13-8-20)41(33,34)35/h5-14,16-18H,3-4,15H2,1-2H3,(H2-,30,31,32,33,34,35,36,37,38)/p+1
InChIKeyXJGSBCMCKQBEAN-UHFFFAOYSA-O
MW634.73 g/mol
LogP4.52
Rot. Bonds10

About 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid

5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid (PubChem CID 3489920) has the molecular formula C28H28NO10S3+ and a molecular weight of 634.73 g/mol. Its IUPAC name is 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid
PubChem CID3489920
Molecular FormulaC28H28NO10S3+
Molecular Weight634.73 g/mol
Exact Mass634.09
IUPAC Name5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid
SMILESCCCC[n+]1c(-c2ccc(S(=O)(=O)O)cc2)cc(-c2ccc(OC)c(S(=O)(=O)O)c2)cc1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H27NO10S3/c1-3-4-15-29-25(19-5-10-23(11-6-19)40(30,31)32)16-22(21-9-14-27(39-2)28(18-21)42(36,37)38)17-26(29)20-7-12-24(13-8-20)41(33,34)35/h5-14,16-18H,3-4,15H2,1-2H3,(H2-,30,31,32,33,34,35,36,37,38)/p+1
InChIKeyXJGSBCMCKQBEAN-UHFFFAOYSA-O
XLogP4.52
TPSA176.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.73
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-amino-6-[4-(4-methoxy-3-sulfophenyl)-2,6-bis(4-sulfophenyl)pyridin-1-ium-1-yl]hexanoic acid
CID 3535696
2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid
CID 3731444
5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate
CID 3839670
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate
CID 3768990
2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid
CID 58214159
2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid
CID 58214158
2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid
CID 89324954
5-fluoro-2-methoxybenzenesulfonic acid;hydrochloride
CID 174820317
2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid
CID 3827486
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
CID 87294269
5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate
CID 44888455

Frequently Asked Questions

What is the IUPAC name of 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid (CID 3489920) is 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid is CCCC[n+]1c(-c2ccc(S(=O)(=O)O)cc2)cc(-c2ccc(OC)c(S(=O)(=O)O)c2)cc1-c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid?
The InChIKey is XJGSBCMCKQBEAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27NO10S3/c1-3-4-15-29-25(19-5-10-23(11-6-19)40(30,31)32)16-22(21-9-14-27(39-2)28(18-21)42(36,37)38)17-26(29)20-7-12-24(13-8-20)41(33,34)35/h5-14,16-18H,3-4,15H2,1-2H3,(H2-,30,31,32,33,34,35,36,37,38)/p+1.
What are the key properties of 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid?
5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid has a molecular weight of 634.73 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 3489920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).