azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid

C27H51NO3S — CID 174729524

IUPACazane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C)C(C)(Cc1ccccc1)S(=O)(=O)O.N
InChIInChI=1S/C27H48O3S.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25(2)27(3,31(28,29)30)24-26-22-19-17-20-23-26;/h17,19-20,22-23,25H,4-16,18,21,24H2,1-3H3,(H,28,29,30);1H3
InChIKeySEBDYJILURMYHR-UHFFFAOYSA-N
MW469.78 g/mol
LogP8.55
Rot. Bonds19

About azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid

azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid (PubChem CID 174729524) has the molecular formula C27H51NO3S and a molecular weight of 469.78 g/mol. Its IUPAC name is azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid.

Molecular Properties

Compound Nameazane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid
PubChem CID174729524
Molecular FormulaC27H51NO3S
Molecular Weight469.78 g/mol
Exact Mass469.36
IUPAC Nameazane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C)C(C)(Cc1ccccc1)S(=O)(=O)O.N
InChIInChI=1S/C27H48O3S.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25(2)27(3,31(28,29)30)24-26-22-19-17-20-23-26;/h17,19-20,22-23,25H,4-16,18,21,24H2,1-3H3,(H,28,29,30);1H3
InChIKeySEBDYJILURMYHR-UHFFFAOYSA-N
XLogP8.55
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.78
LogP ≤ 58.55
H-Bond Donors ≤ 52
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

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azane;1-phenyltridecane-1-sulfonic acid
CID 173413333
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
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CID 174435866
2,3-dimethylundecan-2-amine;sulfuric acid
CID 170436301
8-benzylpentadecan-8-ol
CID 13016086
2,2-dibenzyltetradecanoic acid
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2-benzyldodecanoic acid
CID 14250629
9-phenylheptadecane-9-sulfonic acid
CID 154162369

Frequently Asked Questions

What is the IUPAC name of azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid?
The IUPAC name of azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid (CID 174729524) is azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid.
What is the SMILES notation for azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid?
The canonical SMILES for azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid is CCCCCCCCCCCCCCCCC(C)C(C)(Cc1ccccc1)S(=O)(=O)O.N.
What is the InChIKey of azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid?
The InChIKey is SEBDYJILURMYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O3S.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25(2)27(3,31(28,29)30)24-26-22-19-17-20-23-26;/h17,19-20,22-23,25H,4-16,18,21,24H2,1-3H3,(H,28,29,30);1H3.
What are the key properties of azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid?
azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid has a molecular weight of 469.78 g/mol, XLogP of 8.55, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3-dimethyl-1-phenylnonadecane-2-sulfonic acid is sourced from PubChem (CID 174729524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).