2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate

C43H81NO3S — CID 142701071

IUPAC2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate
SMILESCCCCCCCCCCCC([NH2+]C(CCCCCCCC)(CCCCCCCC)CCCCCCCC)c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C43H81NO3S/c1-5-9-13-17-21-22-23-24-28-35-41(40-34-29-30-36-42(40)48(45,46)47)44-43(37-31-25-18-14-10-6-2,38-32-26-19-15-11-7-3)39-33-27-20-16-12-8-4/h29-30,34,36,41,44H,5-28,31-33,35,37-39H2,1-4H3,(H,45,46,47)
InChIKeyIOCHQRSNJHWFDA-UHFFFAOYSA-N
MW692.19 g/mol
LogP13.11
Rot. Bonds35

About 2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate

2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate (PubChem CID 142701071) has the molecular formula C43H81NO3S and a molecular weight of 692.19 g/mol. Its IUPAC name is 2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate.

Molecular Properties

Compound Name2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate
PubChem CID142701071
Molecular FormulaC43H81NO3S
Molecular Weight692.19 g/mol
Exact Mass691.59
IUPAC Name2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate
SMILESCCCCCCCCCCCC([NH2+]C(CCCCCCCC)(CCCCCCCC)CCCCCCCC)c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C43H81NO3S/c1-5-9-13-17-21-22-23-24-28-35-41(40-34-29-30-36-42(40)48(45,46)47)44-43(37-31-25-18-14-10-6-2,38-32-26-19-15-11-7-3)39-33-27-20-16-12-8-4/h29-30,34,36,41,44H,5-28,31-33,35,37-39H2,1-4H3,(H,45,46,47)
InChIKeyIOCHQRSNJHWFDA-UHFFFAOYSA-N
XLogP13.11
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.19
LogP ≤ 513.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

sodium 2-dodecan-2-ylbenzenesulfonate
CID 23700934
2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate
CID 142701067
sodium 2-octan-4-ylbenzenesulfonate
CID 90257128
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate
CID 87707894
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-triacontylbenzenesulfonate)
CID 101306377
potassium 2-heptatriacontylbenzenesulfonate
CID 101306496
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501

Frequently Asked Questions

What is the IUPAC name of 2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate?
The IUPAC name of 2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate (CID 142701071) is 2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate.
What is the SMILES notation for 2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate?
The canonical SMILES for 2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate is CCCCCCCCCCCC([NH2+]C(CCCCCCCC)(CCCCCCCC)CCCCCCCC)c1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate?
The InChIKey is IOCHQRSNJHWFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H81NO3S/c1-5-9-13-17-21-22-23-24-28-35-41(40-34-29-30-36-42(40)48(45,46)47)44-43(37-31-25-18-14-10-6-2,38-32-26-19-15-11-7-3)39-33-27-20-16-12-8-4/h29-30,34,36,41,44H,5-28,31-33,35,37-39H2,1-4H3,(H,45,46,47).
What are the key properties of 2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate?
2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate has a molecular weight of 692.19 g/mol, XLogP of 13.11, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate is sourced from PubChem (CID 142701071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).