1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol

C29H61NO2S — CID 175962884

IUPAC1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCC)SCCCCC
InChIInChI=1S/C29H61NO2S/c1-4-7-10-12-14-16-18-20-23-28(31)26-30(33-25-22-9-6-3)27-29(32)24-21-19-17-15-13-11-8-5-2/h28-29,31-32H,4-27H2,1-3H3
InChIKeyCZXWNFYBKPUNQR-UHFFFAOYSA-N
MW487.88 g/mol
LogP8.91
Rot. Bonds27

About 1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol

1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol (PubChem CID 175962884) has the molecular formula C29H61NO2S and a molecular weight of 487.88 g/mol. Its IUPAC name is 1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol
PubChem CID175962884
Molecular FormulaC29H61NO2S
Molecular Weight487.88 g/mol
Exact Mass487.44
IUPAC Name1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCC)SCCCCC
InChIInChI=1S/C29H61NO2S/c1-4-7-10-12-14-16-18-20-23-28(31)26-30(33-25-22-9-6-3)27-29(32)24-21-19-17-15-13-11-8-5-2/h28-29,31-32H,4-27H2,1-3H3
InChIKeyCZXWNFYBKPUNQR-UHFFFAOYSA-N
XLogP8.91
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.88
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[bis(1-hydroxyethyl)amino]hexadecan-2-ol
CID 57193035
1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol
CID 139658623
tetratetracontan-22-ol
CID 91434437
nonacosane-7,20-diol
CID 174949468
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-(dibutylamino)undecan-2-ol
CID 101275149

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol?
The IUPAC name of 1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol (CID 175962884) is 1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol.
What is the SMILES notation for 1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol?
The canonical SMILES for 1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol is CCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCC)SCCCCC.
What is the InChIKey of 1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol?
The InChIKey is CZXWNFYBKPUNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61NO2S/c1-4-7-10-12-14-16-18-20-23-28(31)26-30(33-25-22-9-6-3)27-29(32)24-21-19-17-15-13-11-8-5-2/h28-29,31-32H,4-27H2,1-3H3.
What are the key properties of 1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol?
1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol has a molecular weight of 487.88 g/mol, XLogP of 8.91, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxydodecyl(pentylsulfanyl)amino]dodecan-2-ol is sourced from PubChem (CID 175962884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).