4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate

C17H37NO3S — CID 58133416

IUPAC4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate
SMILESCC(C)CCCC(C)CCC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C17H37NO3S/c1-16(2)10-8-11-17(3)12-9-14-18(4,5)13-6-7-15-22(19,20)21/h16-17H,6-15H2,1-5H3
InChIKeySZVZCBRPXAZSHR-UHFFFAOYSA-N
MW335.55 g/mol
LogP3.63
Rot. Bonds13

About 4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate

4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate (PubChem CID 58133416) has the molecular formula C17H37NO3S and a molecular weight of 335.55 g/mol. Its IUPAC name is 4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate
PubChem CID58133416
Molecular FormulaC17H37NO3S
Molecular Weight335.55 g/mol
Exact Mass335.25
IUPAC Name4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate
SMILESCC(C)CCCC(C)CCC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C17H37NO3S/c1-16(2)10-8-11-17(3)12-9-14-18(4,5)13-6-7-15-22(19,20)21/h16-17H,6-15H2,1-5H3
InChIKeySZVZCBRPXAZSHR-UHFFFAOYSA-N
XLogP3.63
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate (CID 58133416) is 4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate is CC(C)CCCC(C)CCC[N+](C)(C)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate?
The InChIKey is SZVZCBRPXAZSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37NO3S/c1-16(2)10-8-11-17(3)12-9-14-18(4,5)13-6-7-15-22(19,20)21/h16-17H,6-15H2,1-5H3.
What are the key properties of 4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate?
4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate has a molecular weight of 335.55 g/mol, XLogP of 3.63, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,8-dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 58133416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).