3-octadecyldocosan-1-amine

C40H83N — CID 175605892

IUPAC3-octadecyldocosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCC(CCN)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H83N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(38-39-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,41H2,1-2H3
InChIKeyPEASNQZEHJYUDP-UHFFFAOYSA-N
MW578.11 g/mol
LogP14.64
Rot. Bonds37

About 3-octadecyldocosan-1-amine

3-octadecyldocosan-1-amine (PubChem CID 175605892) has the molecular formula C40H83N and a molecular weight of 578.11 g/mol. Its IUPAC name is 3-octadecyldocosan-1-amine.

Molecular Properties

Compound Name3-octadecyldocosan-1-amine
PubChem CID175605892
Molecular FormulaC40H83N
Molecular Weight578.11 g/mol
Exact Mass577.65
IUPAC Name3-octadecyldocosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCC(CCN)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H83N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(38-39-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,41H2,1-2H3
InChIKeyPEASNQZEHJYUDP-UHFFFAOYSA-N
XLogP14.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.11
LogP ≤ 514.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-ethylnonan-1-amine
CID 163925868
5-hexyldodecan-1-amine
CID 129015386
4-hexylundecan-1-amine
CID 167174040
4-heptylundecan-1-amine
CID 146490531
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
6-pentyldocosane
CID 90762104
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504

Frequently Asked Questions

What is the IUPAC name of 3-octadecyldocosan-1-amine?
The IUPAC name of 3-octadecyldocosan-1-amine (CID 175605892) is 3-octadecyldocosan-1-amine.
What is the SMILES notation for 3-octadecyldocosan-1-amine?
The canonical SMILES for 3-octadecyldocosan-1-amine is CCCCCCCCCCCCCCCCCCCC(CCN)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-octadecyldocosan-1-amine?
The InChIKey is PEASNQZEHJYUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(38-39-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,41H2,1-2H3.
What are the key properties of 3-octadecyldocosan-1-amine?
3-octadecyldocosan-1-amine has a molecular weight of 578.11 g/mol, XLogP of 14.64, 37 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecyldocosan-1-amine is sourced from PubChem (CID 175605892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).