3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid

C31H50N2O6S2 — CID 10258180

IUPAC3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid
SMILESCCCCN(CCCS(=O)(=O)O)c1cc(C)c(Cc2c(C)cc(N(CCCC)CCCS(=O)(=O)O)cc2C)c(C)c1
InChIInChI=1S/C31H50N2O6S2/c1-7-9-13-32(15-11-17-40(34,35)36)28-19-24(3)30(25(4)20-28)23-31-26(5)21-29(22-27(31)6)33(14-10-8-2)16-12-18-41(37,38)39/h19-22H,7-18,23H2,1-6H3,(H,34,35,36)(H,37,38,39)
InChIKeyWFESQFQHOMXUQQ-UHFFFAOYSA-N
MW610.88 g/mol
LogP6.28
Rot. Bonds18

About 3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid

3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid (PubChem CID 10258180) has the molecular formula C31H50N2O6S2 and a molecular weight of 610.88 g/mol. Its IUPAC name is 3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid
PubChem CID10258180
Molecular FormulaC31H50N2O6S2
Molecular Weight610.88 g/mol
Exact Mass610.31
IUPAC Name3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid
SMILESCCCCN(CCCS(=O)(=O)O)c1cc(C)c(Cc2c(C)cc(N(CCCC)CCCS(=O)(=O)O)cc2C)c(C)c1
InChIInChI=1S/C31H50N2O6S2/c1-7-9-13-32(15-11-17-40(34,35)36)28-19-24(3)30(25(4)20-28)23-31-26(5)21-29(22-27(31)6)33(14-10-8-2)16-12-18-41(37,38)39/h19-22H,7-18,23H2,1-6H3,(H,34,35,36)(H,37,38,39)
InChIKeyWFESQFQHOMXUQQ-UHFFFAOYSA-N
XLogP6.28
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.88
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid?
The IUPAC name of 3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid (CID 10258180) is 3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid?
The canonical SMILES for 3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid is CCCCN(CCCS(=O)(=O)O)c1cc(C)c(Cc2c(C)cc(N(CCCC)CCCS(=O)(=O)O)cc2C)c(C)c1.
What is the InChIKey of 3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid?
The InChIKey is WFESQFQHOMXUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O6S2/c1-7-9-13-32(15-11-17-40(34,35)36)28-19-24(3)30(25(4)20-28)23-31-26(5)21-29(22-27(31)6)33(14-10-8-2)16-12-18-41(37,38)39/h19-22H,7-18,23H2,1-6H3,(H,34,35,36)(H,37,38,39).
What are the key properties of 3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid?
3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid has a molecular weight of 610.88 g/mol, XLogP of 6.28, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid is sourced from PubChem (CID 10258180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).