azanium 2-methyl-3-phenylpentadecane-2-sulfonate

C22H41NO3S — CID 140998618

IUPACazanium 2-methyl-3-phenylpentadecane-2-sulfonate
SMILESCCCCCCCCCCCCC(c1ccccc1)C(C)(C)S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C22H38O3S.H3N/c1-4-5-6-7-8-9-10-11-12-16-19-21(20-17-14-13-15-18-20)22(2,3)26(23,24)25;/h13-15,17-18,21H,4-12,16,19H2,1-3H3,(H,23,24,25);1H3
InChIKeyYGLGSVJEUMUBKV-UHFFFAOYSA-N
MW399.64 g/mol
LogP6.78
Rot. Bonds14

About azanium 2-methyl-3-phenylpentadecane-2-sulfonate

azanium 2-methyl-3-phenylpentadecane-2-sulfonate (PubChem CID 140998618) has the molecular formula C22H41NO3S and a molecular weight of 399.64 g/mol. Its IUPAC name is azanium 2-methyl-3-phenylpentadecane-2-sulfonate.

Molecular Properties

Compound Nameazanium 2-methyl-3-phenylpentadecane-2-sulfonate
PubChem CID140998618
Molecular FormulaC22H41NO3S
Molecular Weight399.64 g/mol
Exact Mass399.28
IUPAC Nameazanium 2-methyl-3-phenylpentadecane-2-sulfonate
SMILESCCCCCCCCCCCCC(c1ccccc1)C(C)(C)S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C22H38O3S.H3N/c1-4-5-6-7-8-9-10-11-12-16-19-21(20-17-14-13-15-18-20)22(2,3)26(23,24)25;/h13-15,17-18,21H,4-12,16,19H2,1-3H3,(H,23,24,25);1H3
InChIKeyYGLGSVJEUMUBKV-UHFFFAOYSA-N
XLogP6.78
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.64
LogP ≤ 56.78
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'}

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Related Compounds

azanium (2-methyl-3-phenylpentadecan-2-yl) sulfate
CID 141049952
(2-chloro-2-methylundecan-3-yl)benzene
CID 151297079
2,2-dichloroundecan-3-ylbenzene
CID 151571814
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562
6-phenyldodecane-1-sulfonate
CID 100958077
2-amino-2-methyl-3-phenyldodecan-1-ol
CID 174465183
3-ethyl-4-phenyloctadecan-3-amine;hydrochloride
CID 173426899
(1-chloro-1,1-diphenyldocosan-2-yl)benzene
CID 88670042
1,1,2-triphenyltetradecan-1-amine
CID 87776795
1,1,2-triphenylhexadecylphosphane;hydrochloride
CID 118389380
5-phenyl-4-propylpentadecan-4-amine;hydrochloride
CID 173426858
2-hydroxy-2,3-diphenyloctadecanoic acid
CID 70385778

Frequently Asked Questions

What is the IUPAC name of azanium 2-methyl-3-phenylpentadecane-2-sulfonate?
The IUPAC name of azanium 2-methyl-3-phenylpentadecane-2-sulfonate (CID 140998618) is azanium 2-methyl-3-phenylpentadecane-2-sulfonate.
What is the SMILES notation for azanium 2-methyl-3-phenylpentadecane-2-sulfonate?
The canonical SMILES for azanium 2-methyl-3-phenylpentadecane-2-sulfonate is CCCCCCCCCCCCC(c1ccccc1)C(C)(C)S(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-methyl-3-phenylpentadecane-2-sulfonate?
The InChIKey is YGLGSVJEUMUBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3S.H3N/c1-4-5-6-7-8-9-10-11-12-16-19-21(20-17-14-13-15-18-20)22(2,3)26(23,24)25;/h13-15,17-18,21H,4-12,16,19H2,1-3H3,(H,23,24,25);1H3.
What are the key properties of azanium 2-methyl-3-phenylpentadecane-2-sulfonate?
azanium 2-methyl-3-phenylpentadecane-2-sulfonate has a molecular weight of 399.64 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-methyl-3-phenylpentadecane-2-sulfonate is sourced from PubChem (CID 140998618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).