hexyl-dimethyl-(3-sulfopropyl)azanium

C11H26NO3S+ — CID 12013371

IUPAChexyl-dimethyl-(3-sulfopropyl)azanium
SMILESCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C11H25NO3S/c1-4-5-6-7-9-12(2,3)10-8-11-16(13,14)15/h4-11H2,1-3H3/p+1
InChIKeyQLGOKZSZRZVFQB-UHFFFAOYSA-O
MW252.40 g/mol
LogP1.92
Rot. Bonds9

About hexyl-dimethyl-(3-sulfopropyl)azanium

hexyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 12013371) has the molecular formula C11H26NO3S+ and a molecular weight of 252.40 g/mol. Its IUPAC name is hexyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namehexyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID12013371
Molecular FormulaC11H26NO3S+
Molecular Weight252.40 g/mol
Exact Mass252.16
IUPAC Namehexyl-dimethyl-(3-sulfopropyl)azanium
SMILESCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C11H25NO3S/c1-4-5-6-7-9-12(2,3)10-8-11-16(13,14)15/h4-11H2,1-3H3/p+1
InChIKeyQLGOKZSZRZVFQB-UHFFFAOYSA-O
XLogP1.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 hexyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of hexyl-dimethyl-(3-sulfopropyl)azanium (CID 12013371) is hexyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for hexyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for hexyl-dimethyl-(3-sulfopropyl)azanium is CCCCCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of hexyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is QLGOKZSZRZVFQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H25NO3S/c1-4-5-6-7-9-12(2,3)10-8-11-16(13,14)15/h4-11H2,1-3H3/p+1.
What are the key properties of hexyl-dimethyl-(3-sulfopropyl)azanium?
hexyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 252.40 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 12013371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).