2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate

C31H57NO3S — CID 142701067

IUPAC2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCCC)[NH2+]c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C31H57NO3S/c1-4-7-10-13-16-21-26-31(27-22-17-14-11-8-5-2,28-23-18-15-12-9-6-3)32-29-24-19-20-25-30(29)36(33,34)35/h19-20,24-25,32H,4-18,21-23,26-28H2,1-3H3,(H,33,34,35)
InChIKeyIOHDQLAPNASIOD-UHFFFAOYSA-N
MW523.87 g/mol
LogP8.78
Rot. Bonds24

About 2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate

2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate (PubChem CID 142701067) has the molecular formula C31H57NO3S and a molecular weight of 523.87 g/mol. Its IUPAC name is 2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate.

Molecular Properties

Compound Name2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate
PubChem CID142701067
Molecular FormulaC31H57NO3S
Molecular Weight523.87 g/mol
Exact Mass523.41
IUPAC Name2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCCC)[NH2+]c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C31H57NO3S/c1-4-7-10-13-16-21-26-31(27-22-17-14-11-8-5-2,28-23-18-15-12-9-6-3)32-29-24-19-20-25-30(29)36(33,34)35/h19-20,24-25,32H,4-18,21-23,26-28H2,1-3H3,(H,33,34,35)
InChIKeyIOHDQLAPNASIOD-UHFFFAOYSA-N
XLogP8.78
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.87
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate
CID 142701071
2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate
CID 139977103
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
magnesium bis(2-triacontylbenzenesulfonate)
CID 101306377
potassium 2-heptatriacontylbenzenesulfonate
CID 101306496
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
sodium 2-tridecylbenzenesulfonate
CID 23699607
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501

Frequently Asked Questions

What is the IUPAC name of 2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate?
The IUPAC name of 2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate (CID 142701067) is 2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate.
What is the SMILES notation for 2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate?
The canonical SMILES for 2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate is CCCCCCCCC(CCCCCCCC)(CCCCCCCC)[NH2+]c1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate?
The InChIKey is IOHDQLAPNASIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57NO3S/c1-4-7-10-13-16-21-26-31(27-22-17-14-11-8-5-2,28-23-18-15-12-9-6-3)32-29-24-19-20-25-30(29)36(33,34)35/h19-20,24-25,32H,4-18,21-23,26-28H2,1-3H3,(H,33,34,35).
What are the key properties of 2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate?
2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate has a molecular weight of 523.87 g/mol, XLogP of 8.78, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate is sourced from PubChem (CID 142701067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).