CID 87293189

C15H21NNaO6S2 — CID 87293189

IUPAC—
SMILESCC[N+]1=C(C)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)[O-])ccc21.[Na]
InChIInChI=1S/C15H21NO6S2.Na/c1-4-16-11(2)15(3,8-5-9-23(17,18)19)13-10-12(24(20,21)22)6-7-14(13)16;/h6-7,10H,4-5,8-9H2,1-3H3,(H-,17,18,19,20,21,22);
InChIKeyYAZJUUYXQBKEOJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.27
Rot. Bonds6

About CID 87293189

CID 87293189 (PubChem CID 87293189) has the molecular formula C15H21NNaO6S2 and a molecular weight of 398.46 g/mol.

Molecular Properties

Compound NameCID 87293189
PubChem CID87293189
Molecular FormulaC15H21NNaO6S2
Molecular Weight398.46 g/mol
Exact Mass398.07
IUPAC Name—
SMILESCC[N+]1=C(C)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)[O-])ccc21.[Na]
InChIInChI=1S/C15H21NO6S2.Na/c1-4-16-11(2)15(3,8-5-9-23(17,18)19)13-10-12(24(20,21)22)6-7-14(13)16;/h6-7,10H,4-5,8-9H2,1-3H3,(H-,17,18,19,20,21,22);
InChIKeyYAZJUUYXQBKEOJ-UHFFFAOYSA-N
XLogP1.27
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172863311
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid
CID 123390640
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626
2-[(E)-2-anilinoethenyl]-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59238051
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
sodium;2-(2-anilinoethenyl)-1-ethyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;hydride
CID 173050449
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145

Frequently Asked Questions

What is the IUPAC name of CID 87293189?
The IUPAC name of CID 87293189 (CID 87293189) is not available.
What is the SMILES notation for CID 87293189?
The canonical SMILES for CID 87293189 is CC[N+]1=C(C)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)[O-])ccc21.[Na].
What is the InChIKey of CID 87293189?
The InChIKey is YAZJUUYXQBKEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S2.Na/c1-4-16-11(2)15(3,8-5-9-23(17,18)19)13-10-12(24(20,21)22)6-7-14(13)16;/h6-7,10H,4-5,8-9H2,1-3H3,(H-,17,18,19,20,21,22);.
What are the key properties of CID 87293189?
CID 87293189 has a molecular weight of 398.46 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87293189 is sourced from PubChem (CID 87293189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).