6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid

C17H24NO5S+ — CID 13008016

IUPAC6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C17H23NO5S/c1-12-17(2,3)14-11-13(24(21,22)23)8-9-15(14)18(12)10-6-4-5-7-16(19)20/h8-9,11H,4-7,10H2,1-3H3,(H-,19,20,21,22,23)/p+1
InChIKeyVNVVCYZHLDDZFJ-UHFFFAOYSA-O
MW354.45 g/mol
LogP2.97
Rot. Bonds7

About 6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid

6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid (PubChem CID 13008016) has the molecular formula C17H24NO5S+ and a molecular weight of 354.45 g/mol. Its IUPAC name is 6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid
PubChem CID13008016
Molecular FormulaC17H24NO5S+
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid
SMILESCC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C17H23NO5S/c1-12-17(2,3)14-11-13(24(21,22)23)8-9-15(14)18(12)10-6-4-5-7-16(19)20/h8-9,11H,4-7,10H2,1-3H3,(H-,19,20,21,22,23)/p+1
InChIKeyVNVVCYZHLDDZFJ-UHFFFAOYSA-O
XLogP2.97
TPSA94.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
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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Related Compounds

1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate
CID 15460418
Cy7 dye
CID 44140616
DY-630
CID 87965957
3H-Indolium, 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-5-sulfo-, inner salt, potassium salt (1:1)
CID 15460419
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate
CID 168278886
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 168281998
Dyd-xjs-1
CID 5032155
1-Ethyl-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate
CID 9903465
1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium bromide
CID 15508742
3H-Indolium, 2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt
CID 17758493
2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91811029
3-(2,3,3-Trimethyl-5-sulfo-3H-indol-1-ium-1-yl)propane-1-sulfonate
CID 131699282

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid?
The IUPAC name of 6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid (CID 13008016) is 6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid.
What is the SMILES notation for 6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid?
The canonical SMILES for 6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid is CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C.
What is the InChIKey of 6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid?
The InChIKey is VNVVCYZHLDDZFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23NO5S/c1-12-17(2,3)14-11-13(24(21,22)23)8-9-15(14)18(12)10-6-4-5-7-16(19)20/h8-9,11H,4-7,10H2,1-3H3,(H-,19,20,21,22,23)/p+1.
What are the key properties of 6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid?
6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid has a molecular weight of 354.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid is sourced from PubChem (CID 13008016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).