3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol

C36H65NOS — CID 152667990

IUPAC3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol
SMILESCCCCCCCCCCC(CCCCCCCCCC)(Sc1cccc(C(O)CCN)c1)C1CCCCC1
InChIInChI=1S/C36H65NOS/c1-3-5-7-9-11-13-15-20-28-36(33-24-18-17-19-25-33,29-21-16-14-12-10-8-6-4-2)39-34-26-22-23-32(31-34)35(38)27-30-37/h22-23,26,31,33,35,38H,3-21,24-25,27-30,37H2,1-2H3
InChIKeyZKXOTIAOTHHUCG-UHFFFAOYSA-N
MW559.99 g/mol
LogP11.54
Rot. Bonds24

About 3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol

3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol (PubChem CID 152667990) has the molecular formula C36H65NOS and a molecular weight of 559.99 g/mol. Its IUPAC name is 3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol
PubChem CID152667990
Molecular FormulaC36H65NOS
Molecular Weight559.99 g/mol
Exact Mass559.48
IUPAC Name3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol
SMILESCCCCCCCCCCC(CCCCCCCCCC)(Sc1cccc(C(O)CCN)c1)C1CCCCC1
InChIInChI=1S/C36H65NOS/c1-3-5-7-9-11-13-15-20-28-36(33-24-18-17-19-25-33,29-21-16-14-12-10-8-6-4-2)39-34-26-22-23-32(31-34)35(38)27-30-37/h22-23,26,31,33,35,38H,3-21,24-25,27-30,37H2,1-2H3
InChIKeyZKXOTIAOTHHUCG-UHFFFAOYSA-N
XLogP11.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.99
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-amino-1-[3-[cyclohexylmethyl(methyl)amino]phenyl]propan-1-ol
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3-amino-1-(3-butylphenyl)propan-1-ol
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CID 67130321
1-(3-cyclopropylphenyl)octan-1-ol
CID 79981026
1-(3-cyclopropylphenyl)decan-1-ol
CID 79980400
1-(3-cyclopropylphenyl)heptan-1-ol
CID 79980321
1-(3-cyclopropylphenyl)undecan-1-ol
CID 79973186
1-(3-methylphenyl)decan-1-ol
CID 63411280
3-amino-1-[3-(dimethylamino)phenyl]propan-1-ol
CID 82605939

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol (CID 152667990) is 3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol is CCCCCCCCCCC(CCCCCCCCCC)(Sc1cccc(C(O)CCN)c1)C1CCCCC1.
What is the InChIKey of 3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol?
The InChIKey is ZKXOTIAOTHHUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65NOS/c1-3-5-7-9-11-13-15-20-28-36(33-24-18-17-19-25-33,29-21-16-14-12-10-8-6-4-2)39-34-26-22-23-32(31-34)35(38)27-30-37/h22-23,26,31,33,35,38H,3-21,24-25,27-30,37H2,1-2H3.
What are the key properties of 3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol?
3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol has a molecular weight of 559.99 g/mol, XLogP of 11.54, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(11-cyclohexylhenicosan-11-ylsulfanyl)phenyl]propan-1-ol is sourced from PubChem (CID 152667990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).