3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt

C17H23NNaO8S2 — CID 87497882

IUPAC—
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)O.[Na]
InChIInChI=1S/C17H23NO8S2.Na/c1-12-17(2,8-3-5-16(19)20)14-11-13(28(24,25)26)6-7-15(14)18(12)9-4-10-27(21,22)23;/h6-7,11H,3-5,8-10H2,1-2H3,(H2-,19,20,21,22,23,24,25,26);
InChIKeyGWMJBFGQRRCVQW-UHFFFAOYSA-N
MW456.49 g/mol
LogP1.12
Rot. Bonds9

About 3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt

3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt (PubChem CID 87497882) has the molecular formula C17H23NNaO8S2 and a molecular weight of 456.49 g/mol.

Molecular Properties

Compound Name3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
PubChem CID87497882
Molecular FormulaC17H23NNaO8S2
Molecular Weight456.49 g/mol
Exact Mass456.08
IUPAC Name—
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)O.[Na]
InChIInChI=1S/C17H23NO8S2.Na/c1-12-17(2,8-3-5-16(19)20)14-11-13(28(24,25)26)6-7-15(14)18(12)9-4-10-27(21,22)23;/h6-7,11H,3-5,8-10H2,1-2H3,(H2-,19,20,21,22,23,24,25,26);
InChIKeyGWMJBFGQRRCVQW-UHFFFAOYSA-N
XLogP1.12
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172863311
CID 87293189
CID 87293189
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473
3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid
CID 123390640
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt?
The IUPAC name of 3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt (CID 87497882) is not available.
What is the SMILES notation for 3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt?
The canonical SMILES for 3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt is CC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCC(=O)O.[Na].
What is the InChIKey of 3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt?
The InChIKey is GWMJBFGQRRCVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO8S2.Na/c1-12-17(2,8-3-5-16(19)20)14-11-13(28(24,25)26)6-7-15(14)18(12)9-4-10-27(21,22)23;/h6-7,11H,3-5,8-10H2,1-2H3,(H2-,19,20,21,22,23,24,25,26);.
What are the key properties of 3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt?
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt has a molecular weight of 456.49 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt is sourced from PubChem (CID 87497882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).