1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C19H30NO6S2+ — CID 90321855

IUPAC1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCCCCCC[N+]1=C(C)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C19H29NO6S2/c1-4-5-6-7-12-20-15(2)19(3,11-8-13-27(21,22)23)17-14-16(28(24,25)26)9-10-18(17)20/h9-10,14H,4-8,11-13H2,1-3H3,(H-,21,22,23,24,25,26)/p+1
InChIKeyDRMHUHOQJAFNMW-UHFFFAOYSA-O
MW432.58 g/mol
LogP3.56
Rot. Bonds10

About 1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 90321855) has the molecular formula C19H30NO6S2+ and a molecular weight of 432.58 g/mol. Its IUPAC name is 1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
PubChem CID90321855
Molecular FormulaC19H30NO6S2+
Molecular Weight432.58 g/mol
Exact Mass432.15
IUPAC Name1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCCCCCC[N+]1=C(C)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C19H29NO6S2/c1-4-5-6-7-12-20-15(2)19(3,11-8-13-27(21,22)23)17-14-16(28(24,25)26)9-10-18(17)20/h9-10,14H,4-8,11-13H2,1-3H3,(H-,21,22,23,24,25,26)/p+1
InChIKeyDRMHUHOQJAFNMW-UHFFFAOYSA-O
XLogP3.56
TPSA111.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
CID 87293189
CID 87293189
1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172863311
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626
3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid
CID 123390640
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
2-[(E)-2-anilinoethenyl]-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59238051

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The IUPAC name of 1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 90321855) is 1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.
What is the SMILES notation for 1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The canonical SMILES for 1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is CCCCCC[N+]1=C(C)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The InChIKey is DRMHUHOQJAFNMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29NO6S2/c1-4-5-6-7-12-20-15(2)19(3,11-8-13-27(21,22)23)17-14-16(28(24,25)26)9-10-18(17)20/h9-10,14H,4-8,11-13H2,1-3H3,(H-,21,22,23,24,25,26)/p+1.
What are the key properties of 1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 432.58 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 90321855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).