azanium (2-methyl-3-phenylpentadecan-2-yl) sulfate

C22H41NO4S — CID 141049952

IUPACazanium (2-methyl-3-phenylpentadecan-2-yl) sulfate
SMILESCCCCCCCCCCCCC(c1ccccc1)C(C)(C)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C22H38O4S.H3N/c1-4-5-6-7-8-9-10-11-12-16-19-21(20-17-14-13-15-18-20)22(2,3)26-27(23,24)25;/h13-15,17-18,21H,4-12,16,19H2,1-3H3,(H,23,24,25);1H3
InChIKeyHSICUEFUKVRBCL-UHFFFAOYSA-N
MW415.64 g/mol
LogP6.71
Rot. Bonds15

About azanium (2-methyl-3-phenylpentadecan-2-yl) sulfate

azanium (2-methyl-3-phenylpentadecan-2-yl) sulfate (PubChem CID 141049952) has the molecular formula C22H41NO4S and a molecular weight of 415.64 g/mol. Its IUPAC name is azanium (2-methyl-3-phenylpentadecan-2-yl) sulfate.

Molecular Properties

Compound Nameazanium (2-methyl-3-phenylpentadecan-2-yl) sulfate
PubChem CID141049952
Molecular FormulaC22H41NO4S
Molecular Weight415.64 g/mol
Exact Mass415.28
IUPAC Nameazanium (2-methyl-3-phenylpentadecan-2-yl) sulfate
SMILESCCCCCCCCCCCCC(c1ccccc1)C(C)(C)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C22H38O4S.H3N/c1-4-5-6-7-8-9-10-11-12-16-19-21(20-17-14-13-15-18-20)22(2,3)26-27(23,24)25;/h13-15,17-18,21H,4-12,16,19H2,1-3H3,(H,23,24,25);1H3
InChIKeyHSICUEFUKVRBCL-UHFFFAOYSA-N
XLogP6.71
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.64
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azanium 2-methyl-3-phenylpentadecane-2-sulfonate
CID 140998618
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562
(2-chloro-2-methylundecan-3-yl)benzene
CID 151297079
2,2-dichloroundecan-3-ylbenzene
CID 151571814
6-phenyldodecane-1-sulfonate
CID 100958077
2-amino-2-methyl-3-phenyldodecan-1-ol
CID 174465183
1,1,2-triphenyloctoxyboronic acid
CID 70257152
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

Frequently Asked Questions

What is the IUPAC name of azanium (2-methyl-3-phenylpentadecan-2-yl) sulfate?
The IUPAC name of azanium (2-methyl-3-phenylpentadecan-2-yl) sulfate (CID 141049952) is azanium (2-methyl-3-phenylpentadecan-2-yl) sulfate.
What is the SMILES notation for azanium (2-methyl-3-phenylpentadecan-2-yl) sulfate?
The canonical SMILES for azanium (2-methyl-3-phenylpentadecan-2-yl) sulfate is CCCCCCCCCCCCC(c1ccccc1)C(C)(C)OS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium (2-methyl-3-phenylpentadecan-2-yl) sulfate?
The InChIKey is HSICUEFUKVRBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4S.H3N/c1-4-5-6-7-8-9-10-11-12-16-19-21(20-17-14-13-15-18-20)22(2,3)26-27(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-phenylpentadecan-2-yl) sulfate?
azanium (2-methyl-3-phenylpentadecan-2-yl) sulfate has a molecular weight of 415.64 g/mol, XLogP of 6.71, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2-methyl-3-phenylpentadecan-2-yl) sulfate is sourced from PubChem (CID 141049952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).