N'-octadec-9-enyltriacontane-1,30-diamine

C48H98N2 — CID 54335398

IUPACN'-octadec-9-enyltriacontane-1,30-diamine
SMILESCCCCCCCCC=CCCCCCCCCNCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C48H98N2/c1-2-3-4-5-6-7-8-9-10-26-29-32-35-38-41-44-47-50-48-45-42-39-36-33-30-27-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-28-31-34-37-40-43-46-49/h9-10,50H,2-8,11-49H2,1H3
InChIKeyTVCRBNBKFGRTIR-UHFFFAOYSA-N
MW703.33 g/mol
LogP16.50
Rot. Bonds46

About N'-octadec-9-enyltriacontane-1,30-diamine

N'-octadec-9-enyltriacontane-1,30-diamine (PubChem CID 54335398) has the molecular formula C48H98N2 and a molecular weight of 703.33 g/mol. Its IUPAC name is N'-octadec-9-enyltriacontane-1,30-diamine.

Molecular Properties

Compound NameN'-octadec-9-enyltriacontane-1,30-diamine
PubChem CID54335398
Molecular FormulaC48H98N2
Molecular Weight703.33 g/mol
Exact Mass702.77
IUPAC NameN'-octadec-9-enyltriacontane-1,30-diamine
SMILESCCCCCCCCC=CCCCCCCCCNCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C48H98N2/c1-2-3-4-5-6-7-8-9-10-26-29-32-35-38-41-44-47-50-48-45-42-39-36-33-30-27-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-28-31-34-37-40-43-46-49/h9-10,50H,2-8,11-49H2,1H3
InChIKeyTVCRBNBKFGRTIR-UHFFFAOYSA-N
XLogP16.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.33
LogP ≤ 516.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-octadec-9-enyltriacontane-1,30-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Oleylamine
CID 5356789
N-Oleyl-1,3-propanediamine
CID 6435904
13-Docosen-1-amine, (13Z)-
CID 20841368
3-((9Z)-9-Octadecenylamino)propanenitrile
CID 6438051
Motuporamine C
CID 9818652
(Z)-N1-(Octadec-9-en-1-yl)propane-1,3-diamine xhydrochloride
CID 88836539
N-(3-aminopropyl)-N'-[3-[3-[[(Z)-2-tetradecyloctadec-2-enyl]amino]propylamino]propyl]butane-1,4-diamine
CID 24997081
9-Octadecenylamine
CID 6258392
N'-[3-[(7Z,10Z)-1-azacyclopentadeca-7,10-dien-1-yl]propyl]propane-1,3-diamine
CID 10980190
Linoleamine
CID 6438044
Dioleylamine
CID 11214516
N'-[(6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]dodecane-1,12-diamine
CID 156009876

Frequently Asked Questions

What is the IUPAC name of N'-octadec-9-enyltriacontane-1,30-diamine?
The IUPAC name of N'-octadec-9-enyltriacontane-1,30-diamine (CID 54335398) is N'-octadec-9-enyltriacontane-1,30-diamine.
What is the SMILES notation for N'-octadec-9-enyltriacontane-1,30-diamine?
The canonical SMILES for N'-octadec-9-enyltriacontane-1,30-diamine is CCCCCCCCC=CCCCCCCCCNCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN.
What is the InChIKey of N'-octadec-9-enyltriacontane-1,30-diamine?
The InChIKey is TVCRBNBKFGRTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H98N2/c1-2-3-4-5-6-7-8-9-10-26-29-32-35-38-41-44-47-50-48-45-42-39-36-33-30-27-24-22-20-18-16-14-12-11-13-15-17-19-21-23-25-28-31-34-37-40-43-46-49/h9-10,50H,2-8,11-49H2,1H3.
What are the key properties of N'-octadec-9-enyltriacontane-1,30-diamine?
N'-octadec-9-enyltriacontane-1,30-diamine has a molecular weight of 703.33 g/mol, XLogP of 16.50, 46 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-octadec-9-enyltriacontane-1,30-diamine is sourced from PubChem (CID 54335398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).