CID 172786191

C15H19KNO3S — CID 172786191

IUPAC—
SMILESC=CCC[N+]1=C(C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.[K]
InChIInChI=1S/C15H19NO3S.K/c1-5-6-9-16-11(2)15(3,4)13-10-12(20(17,18)19)7-8-14(13)16;/h5,7-8,10H,1,6,9H2,2-4H3;
InChIKeyOXSBOIFWTCSXAY-UHFFFAOYSA-N
MW332.49 g/mol
LogP2.18
Rot. Bonds4

About CID 172786191

CID 172786191 (PubChem CID 172786191) has the molecular formula C15H19KNO3S and a molecular weight of 332.49 g/mol.

Molecular Properties

Compound NameCID 172786191
PubChem CID172786191
Molecular FormulaC15H19KNO3S
Molecular Weight332.49 g/mol
Exact Mass332.07
IUPAC Name—
SMILESC=CCC[N+]1=C(C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.[K]
InChIInChI=1S/C15H19NO3S.K/c1-5-6-9-16-11(2)15(3,4)13-10-12(20(17,18)19)7-8-14(13)16;/h5,7-8,10H,1,6,9H2,2-4H3;
InChIKeyOXSBOIFWTCSXAY-UHFFFAOYSA-N
XLogP2.18
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 23283828
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
CID 16637289
trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide
CID 166048355
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172863311
1-[6-[[7-carboxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]heptyl]amino]-6-oxohexyl]-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 59855442
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
1-(1-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 123361341
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
CID 87293189
CID 87293189

Frequently Asked Questions

What is the IUPAC name of CID 172786191?
The IUPAC name of CID 172786191 (CID 172786191) is not available.
What is the SMILES notation for CID 172786191?
The canonical SMILES for CID 172786191 is C=CCC[N+]1=C(C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.[K].
What is the InChIKey of CID 172786191?
The InChIKey is OXSBOIFWTCSXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S.K/c1-5-6-9-16-11(2)15(3,4)13-10-12(20(17,18)19)7-8-14(13)16;/h5,7-8,10H,1,6,9H2,2-4H3;.
What are the key properties of CID 172786191?
CID 172786191 has a molecular weight of 332.49 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172786191 is sourced from PubChem (CID 172786191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).