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

C17H23NO5S — CID 123361341

IUPAC1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate
SMILESCCCCC(C(=O)O)[N+]1=C(C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C17H23NO5S/c1-5-6-7-15(16(19)20)18-11(2)17(3,4)13-10-12(24(21,22)23)8-9-14(13)18/h8-10,15H,5-7H2,1-4H3,(H-,19,20,21,22,23)
InChIKeyZHOXUTJGVHSEHJ-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.63
Rot. Bonds6

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

1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate (PubChem CID 123361341) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate.

Molecular Properties

Compound Name1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate
PubChem CID123361341
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate
SMILESCCCCC(C(=O)O)[N+]1=C(C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C17H23NO5S/c1-5-6-7-15(16(19)20)18-11(2)17(3,4)13-10-12(24(21,22)23)8-9-14(13)18/h8-10,15H,5-7H2,1-4H3,(H-,19,20,21,22,23)
InChIKeyZHOXUTJGVHSEHJ-UHFFFAOYSA-N
XLogP2.63
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': '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-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate?
The IUPAC name of 1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate (CID 123361341) is 1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate.
What is the SMILES notation for 1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate?
The canonical SMILES for 1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate is CCCCC(C(=O)O)[N+]1=C(C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.
What is the InChIKey of 1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate?
The InChIKey is ZHOXUTJGVHSEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-5-6-7-15(16(19)20)18-11(2)17(3,4)13-10-12(24(21,22)23)8-9-14(13)18/h8-10,15H,5-7H2,1-4H3,(H-,19,20,21,22,23).
What are the key properties of 1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate?
1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate has a molecular weight of 353.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 123361341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).