6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C18H25N2O5S+ — CID 123535919

IUPAC6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(C=CN)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C18H24N2O5S/c1-18(2)14-12-13(26(23,24)25)7-8-15(14)20(16(18)9-10-19)11-5-3-4-6-17(21)22/h7-10,12,19H,3-6,11H2,1-2H3,(H2,21,22,23,24,25)/p+1
InChIKeyDVLWVTOGPSPPBY-UHFFFAOYSA-O
MW381.47 g/mol
LogP2.43
Rot. Bonds8

About 6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 123535919) has the molecular formula C18H25N2O5S+ and a molecular weight of 381.47 g/mol. Its IUPAC name is 6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
PubChem CID123535919
Molecular FormulaC18H25N2O5S+
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC Name6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(C=CN)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C18H24N2O5S/c1-18(2)14-12-13(26(23,24)25)7-8-15(14)20(16(18)9-10-19)11-5-3-4-6-17(21)22/h7-10,12,19H,3-6,11H2,1-2H3,(H2,21,22,23,24,25)/p+1
InChIKeyDVLWVTOGPSPPBY-UHFFFAOYSA-O
XLogP2.43
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.43
H-Bond Donors ≤ 53
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

6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 58937777
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
6-[(2Z)-2-[[(3E)-3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 13008127
6-[2-[(Z)-[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 25184124
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium
CID 86589125
6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid
CID 72579175
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(E)-3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoic acid
CID 87413422
6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(2-thiophen-2-ylethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 88564113

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 123535919) is 6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is CC1(C)C(C=CN)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
The InChIKey is DVLWVTOGPSPPBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N2O5S/c1-18(2)14-12-13(26(23,24)25)7-8-15(14)20(16(18)9-10-19)11-5-3-4-6-17(21)22/h7-10,12,19H,3-6,11H2,1-2H3,(H2,21,22,23,24,25)/p+1.
What are the key properties of 6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?
6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 381.47 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 123535919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).