2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid

C39H51N2O3S+ — CID 161302099

IUPAC2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid
SMILESCCCCCC[N+]1=C(CCCCC=C2N(c3cccc(C)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C39H50N2O3S/c1-8-9-10-14-24-40-34-22-20-29(3)26-32(34)38(4,5)36(40)18-12-11-13-19-37-39(6,7)33-27-31(45(42,43)44)21-23-35(33)41(37)30-17-15-16-28(2)25-30/h15-17,19-23,25-27H,8-14,18,24H2,1-7H3/p+1
InChIKeyDGWVBFHCYZDXQX-UHFFFAOYSA-O
MW627.92 g/mol
LogP10.08
Rot. Bonds12

About 2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid

2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid (PubChem CID 161302099) has the molecular formula C39H51N2O3S+ and a molecular weight of 627.92 g/mol. Its IUPAC name is 2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid.

Molecular Properties

Compound Name2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid
PubChem CID161302099
Molecular FormulaC39H51N2O3S+
Molecular Weight627.92 g/mol
Exact Mass627.36
IUPAC Name2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid
SMILESCCCCCC[N+]1=C(CCCCC=C2N(c3cccc(C)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C39H50N2O3S/c1-8-9-10-14-24-40-34-22-20-29(3)26-32(34)38(4,5)36(40)18-12-11-13-19-37-39(6,7)33-27-31(45(42,43)44)21-23-35(33)41(37)30-17-15-16-28(2)25-30/h15-17,19-23,25-27H,8-14,18,24H2,1-7H3/p+1
InChIKeyDGWVBFHCYZDXQX-UHFFFAOYSA-O
XLogP10.08
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.92
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid?
The IUPAC name of 2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid (CID 161302099) is 2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid.
What is the SMILES notation for 2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid?
The canonical SMILES for 2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid is CCCCCC[N+]1=C(CCCCC=C2N(c3cccc(C)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.
What is the InChIKey of 2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid?
The InChIKey is DGWVBFHCYZDXQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H50N2O3S/c1-8-9-10-14-24-40-34-22-20-29(3)26-32(34)38(4,5)36(40)18-12-11-13-19-37-39(6,7)33-27-31(45(42,43)44)21-23-35(33)41(37)30-17-15-16-28(2)25-30/h15-17,19-23,25-27H,8-14,18,24H2,1-7H3/p+1.
What are the key properties of 2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid?
2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid has a molecular weight of 627.92 g/mol, XLogP of 10.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-hexyl-3,3,5-trimethylindol-1-ium-2-yl)pentylidene]-3,3-dimethyl-1-(3-methylphenyl)indole-5-sulfonic acid is sourced from PubChem (CID 161302099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).