1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol

C33H69NO2 — CID 139658623

IUPAC1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN(C)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C33H69NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(35)30-34(3)31-33(36)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-33,35-36H,4-31H2,1-3H3
InChIKeyMWZCEVBDNFFLRE-UHFFFAOYSA-N
MW511.92 g/mol
LogP9.82
Rot. Bonds30

About 1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol

1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol (PubChem CID 139658623) has the molecular formula C33H69NO2 and a molecular weight of 511.92 g/mol. Its IUPAC name is 1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol
PubChem CID139658623
Molecular FormulaC33H69NO2
Molecular Weight511.92 g/mol
Exact Mass511.53
IUPAC Name1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN(C)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C33H69NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(35)30-34(3)31-33(36)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-33,35-36H,4-31H2,1-3H3
InChIKeyMWZCEVBDNFFLRE-UHFFFAOYSA-N
XLogP9.82
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.92
LogP ≤ 59.82
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

1-[6-[2-hydroxynonyl(methyl)amino]hexyl-methylamino]nonan-2-ol
CID 21332463
(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol
CID 129387119
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
tetratetracontan-22-ol
CID 91434437
1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol
CID 156677909
2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid
CID 57278408

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol?
The IUPAC name of 1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol (CID 139658623) is 1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol.
What is the SMILES notation for 1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol?
The canonical SMILES for 1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol is CCCCCCCCCCCCCCC(O)CN(C)CC(O)CCCCCCCCCCCCCC.
What is the InChIKey of 1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol?
The InChIKey is MWZCEVBDNFFLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H69NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(35)30-34(3)31-33(36)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-33,35-36H,4-31H2,1-3H3.
What are the key properties of 1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol?
1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol has a molecular weight of 511.92 g/mol, XLogP of 9.82, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol is sourced from PubChem (CID 139658623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).