2-(methylamino)-4-octadecyldocosan-2-ol

C41H85NO — CID 175450823

IUPAC2-(methylamino)-4-octadecyldocosan-2-ol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CC(C)(O)NC
InChIInChI=1S/C41H85NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-41(3,43)42-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40,42-43H,5-39H2,1-4H3
InChIKeyHOAWUSBVSYSELC-UHFFFAOYSA-N
MW608.14 g/mol
LogP14.22
Rot. Bonds37

About 2-(methylamino)-4-octadecyldocosan-2-ol

2-(methylamino)-4-octadecyldocosan-2-ol (PubChem CID 175450823) has the molecular formula C41H85NO and a molecular weight of 608.14 g/mol. Its IUPAC name is 2-(methylamino)-4-octadecyldocosan-2-ol.

Molecular Properties

Compound Name2-(methylamino)-4-octadecyldocosan-2-ol
PubChem CID175450823
Molecular FormulaC41H85NO
Molecular Weight608.14 g/mol
Exact Mass607.66
IUPAC Name2-(methylamino)-4-octadecyldocosan-2-ol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CC(C)(O)NC
InChIInChI=1S/C41H85NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-41(3,43)42-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40,42-43H,5-39H2,1-4H3
InChIKeyHOAWUSBVSYSELC-UHFFFAOYSA-N
XLogP14.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.14
LogP ≤ 514.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9-octadecylheptacosane-7,7-diol
CID 162176608
17-methyl-17,19-di(tetradecyl)pentatriacontane
CID 91342880
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
23-pentyloctatetracontane
CID 90998666
7-pentyltetracosane
CID 91021095
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-octadecyldocosan-2-ol?
The IUPAC name of 2-(methylamino)-4-octadecyldocosan-2-ol (CID 175450823) is 2-(methylamino)-4-octadecyldocosan-2-ol.
What is the SMILES notation for 2-(methylamino)-4-octadecyldocosan-2-ol?
The canonical SMILES for 2-(methylamino)-4-octadecyldocosan-2-ol is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CC(C)(O)NC.
What is the InChIKey of 2-(methylamino)-4-octadecyldocosan-2-ol?
The InChIKey is HOAWUSBVSYSELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H85NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39-41(3,43)42-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40,42-43H,5-39H2,1-4H3.
What are the key properties of 2-(methylamino)-4-octadecyldocosan-2-ol?
2-(methylamino)-4-octadecyldocosan-2-ol has a molecular weight of 608.14 g/mol, XLogP of 14.22, 37 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-octadecyldocosan-2-ol is sourced from PubChem (CID 175450823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).