1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate

C17H23NO5S — CID 15460418

IUPAC1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate
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)
InChIKeyVNVVCYZHLDDZFJ-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.63
Rot. Bonds7

About 1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate

1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate (PubChem CID 15460418) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate.

Molecular Properties

Compound Name1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate
PubChem CID15460418
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate
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)
InChIKeyVNVVCYZHLDDZFJ-UHFFFAOYSA-N
XLogP2.63
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate?
The IUPAC name of 1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate (CID 15460418) is 1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate.
What is the SMILES notation for 1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate?
The canonical SMILES for 1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate is CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.
What is the InChIKey of 1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate?
The InChIKey is VNVVCYZHLDDZFJ-UHFFFAOYSA-N. 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).
What are the key properties of 1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate?
1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate has a molecular weight of 353.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 15460418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).