4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate

C21H37NO3S — CID 10475079

IUPAC4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate
SMILESC[N+](C)(CCCCCCCCCc1ccccc1)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C21H37NO3S/c1-22(2,19-13-14-20-26(23,24)25)18-12-7-5-3-4-6-9-15-21-16-10-8-11-17-21/h8,10-11,16-17H,3-7,9,12-15,18-20H2,1-2H3
InChIKeyMFCJHDHTDIKHEA-UHFFFAOYSA-N
MW383.60 g/mol
LogP4.36
Rot. Bonds15

About 4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate

4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate (PubChem CID 10475079) has the molecular formula C21H37NO3S and a molecular weight of 383.60 g/mol. Its IUPAC name is 4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate
PubChem CID10475079
Molecular FormulaC21H37NO3S
Molecular Weight383.60 g/mol
Exact Mass383.25
IUPAC Name4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate
SMILESC[N+](C)(CCCCCCCCCc1ccccc1)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C21H37NO3S/c1-22(2,19-13-14-20-26(23,24)25)18-12-7-5-3-4-6-9-15-21-16-10-8-11-17-21/h8,10-11,16-17H,3-7,9,12-15,18-20H2,1-2H3
InChIKeyMFCJHDHTDIKHEA-UHFFFAOYSA-N
XLogP4.36
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.60
LogP ≤ 54.36
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'}

Analyze 4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate (CID 10475079) is 4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate is C[N+](C)(CCCCCCCCCc1ccccc1)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate?
The InChIKey is MFCJHDHTDIKHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3S/c1-22(2,19-13-14-20-26(23,24)25)18-12-7-5-3-4-6-9-15-21-16-10-8-11-17-21/h8,10-11,16-17H,3-7,9,12-15,18-20H2,1-2H3.
What are the key properties of 4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate?
4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate has a molecular weight of 383.60 g/mol, XLogP of 4.36, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(9-phenylnonyl)azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 10475079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).