N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine

C21H40N2 — CID 10734505

IUPACN'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCCC/C=C\C#CCCCCCCCCCN(C)CCNC
InChIInChI=1S/C21H40N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(3)21-19-22-2/h7-8,22H,4-6,11-21H2,1-3H3/b8-7-
InChIKeyLRDAKSVDWSIEGO-FPLPWBNLSA-N
MW320.56 g/mol
LogP5.01
Rot. Bonds15

About N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine

N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 10734505) has the molecular formula C21H40N2 and a molecular weight of 320.56 g/mol. Its IUPAC name is N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID10734505
Molecular FormulaC21H40N2
Molecular Weight320.56 g/mol
Exact Mass320.32
IUPAC NameN'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCCC/C=C\C#CCCCCCCCCCN(C)CCNC
InChIInChI=1S/C21H40N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(3)21-19-22-2/h7-8,22H,4-6,11-21H2,1-3H3/b8-7-
InChIKeyLRDAKSVDWSIEGO-FPLPWBNLSA-N
XLogP5.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine (CID 10734505) is N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine is CCCC/C=C\C#CCCCCCCCCCN(C)CCNC.
What is the InChIKey of N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is LRDAKSVDWSIEGO-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H40N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(3)21-19-22-2/h7-8,22H,4-6,11-21H2,1-3H3/b8-7-.
What are the key properties of N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine?
N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 320.56 g/mol, XLogP of 5.01, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 10734505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).