1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol

C38H79NO2 — CID 156677909

IUPAC1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol
SMILESCCCCCCCCCCCCCCC(O)CC(C)CCCN(C)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-37(40)34-36(3)30-29-33-39(4)35-38(41)32-28-26-24-22-20-18-16-14-12-10-8-6-2/h36-38,40-41H,5-35H2,1-4H3
InChIKeyREPPQWQOHVQANQ-UHFFFAOYSA-N
MW582.06 g/mol
LogP11.63
Rot. Bonds34

About 1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol

1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol (PubChem CID 156677909) has the molecular formula C38H79NO2 and a molecular weight of 582.06 g/mol. Its IUPAC name is 1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol.

Molecular Properties

Compound Name1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol
PubChem CID156677909
Molecular FormulaC38H79NO2
Molecular Weight582.06 g/mol
Exact Mass581.61
IUPAC Name1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol
SMILESCCCCCCCCCCCCCCC(O)CC(C)CCCN(C)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-37(40)34-36(3)30-29-33-39(4)35-38(41)32-28-26-24-22-20-18-16-14-12-10-8-6-2/h36-38,40-41H,5-35H2,1-4H3
InChIKeyREPPQWQOHVQANQ-UHFFFAOYSA-N
XLogP11.63
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.06
LogP ≤ 511.63
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
N-dodecyl-N,2-dimethyldodecan-1-amine
CID 167511099
1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol
CID 139658623
(4R)-9-[methyl(2-methylpentyl)amino]nonane-1,4,6-triol
CID 137483974
3-methyltridecan-5-ol
CID 13025106
2-methylundecane-1,4-diol
CID 149251762
2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid
CID 57278408
1-[methyl(octyl)amino]propan-2-ol
CID 62333367
hentriacontane-14,16-diol
CID 87514654
triacontane-6,8-diol
CID 85096450
(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
(6S,8S)-heptacosane-6,8-diol
CID 10693038

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol?
The IUPAC name of 1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol (CID 156677909) is 1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol.
What is the SMILES notation for 1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol?
The canonical SMILES for 1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol is CCCCCCCCCCCCCCC(O)CC(C)CCCN(C)CC(O)CCCCCCCCCCCCCC.
What is the InChIKey of 1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol?
The InChIKey is REPPQWQOHVQANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-37(40)34-36(3)30-29-33-39(4)35-38(41)32-28-26-24-22-20-18-16-14-12-10-8-6-2/h36-38,40-41H,5-35H2,1-4H3.
What are the key properties of 1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol?
1-[2-hydroxyhexadecyl(methyl)amino]-4-methylicosan-6-ol has a molecular weight of 582.06 g/mol, XLogP of 11.63, 34 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]-4-methylicosan-6-ol is sourced from PubChem (CID 156677909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).