2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate

C32H59NO3S — CID 139977103

IUPAC2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CS(=O)(=O)[O-])[NH2+]c1ccccc1
InChIInChI=1S/C32H59NO3S/c1-3-5-7-9-11-13-15-17-19-24-28-32(30-37(34,35)36,33-31-26-22-21-23-27-31)29-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-27,33H,3-20,24-25,28-30H2,1-2H3,(H,34,35,36)
InChIKeyRFTGGHQPRGEWPZ-UHFFFAOYSA-N
MW537.90 g/mol
LogP8.79
Rot. Bonds26

About 2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate

2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate (PubChem CID 139977103) has the molecular formula C32H59NO3S and a molecular weight of 537.90 g/mol. Its IUPAC name is 2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate.

Molecular Properties

Compound Name2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate
PubChem CID139977103
Molecular FormulaC32H59NO3S
Molecular Weight537.90 g/mol
Exact Mass537.42
IUPAC Name2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CS(=O)(=O)[O-])[NH2+]c1ccccc1
InChIInChI=1S/C32H59NO3S/c1-3-5-7-9-11-13-15-17-19-24-28-32(30-37(34,35)36,33-31-26-22-21-23-27-31)29-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-27,33H,3-20,24-25,28-30H2,1-2H3,(H,34,35,36)
InChIKeyRFTGGHQPRGEWPZ-UHFFFAOYSA-N
XLogP8.79
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.90
LogP ≤ 58.79
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-(9-octylheptadecan-9-ylazaniumyl)benzenesulfonate
CID 142701067
9-phenylheptadecane-9-sulfonic acid
CID 154162369
sodium;benzenesulfonate;dodecane
CID 23720024
15-phenylnonacosan-15-ylbenzene
CID 141310981
2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate
CID 142701071
lithium;sodium;2-decyl-2-phenylpropanedioate
CID 139412057
5-butylhexadecan-5-ylbenzene
CID 173084700
1,1-diphenyldodecan-1-amine
CID 19925745
disodium;undecylbenzene;sulfate
CID 159605897
dilithium;2-pentyl-2-phenylpropanedioate
CID 139412066
sodium;benzene;dodecane-1-sulfonate
CID 87709853
1,1-difluoroheptylbenzene
CID 12070547

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate?
The IUPAC name of 2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate (CID 139977103) is 2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate.
What is the SMILES notation for 2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate?
The canonical SMILES for 2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate is CCCCCCCCCCCCC(CCCCCCCCCCCC)(CS(=O)(=O)[O-])[NH2+]c1ccccc1.
What is the InChIKey of 2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate?
The InChIKey is RFTGGHQPRGEWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59NO3S/c1-3-5-7-9-11-13-15-17-19-24-28-32(30-37(34,35)36,33-31-26-22-21-23-27-31)29-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-27,33H,3-20,24-25,28-30H2,1-2H3,(H,34,35,36).
What are the key properties of 2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate?
2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate has a molecular weight of 537.90 g/mol, XLogP of 8.79, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-2-(phenylazaniumyl)tetradecane-1-sulfonate is sourced from PubChem (CID 139977103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).