N'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine

C21H38N2 — CID 10519632

IUPACN'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine
SMILESC=CCC/C=C\C#CCCCCCCCCCN(C)CCNC
InChIInChI=1S/C21H38N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(3)21-19-22-2/h4,7-8,22H,1,5-6,11-21H2,2-3H3/b8-7-
InChIKeyPRWVCICUUGWJMV-FPLPWBNLSA-N
MW318.55 g/mol
LogP4.78
Rot. Bonds15

About N'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine

N'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 10519632) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is N'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID10519632
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC NameN'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine
SMILESC=CCC/C=C\C#CCCCCCCCCCN(C)CCNC
InChIInChI=1S/C21H38N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(3)21-19-22-2/h4,7-8,22H,1,5-6,11-21H2,2-3H3/b8-7-
InChIKeyPRWVCICUUGWJMV-FPLPWBNLSA-N
XLogP4.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine (CID 10519632) is N'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine is C=CCC/C=C\C#CCCCCCCCCCN(C)CCNC.
What is the InChIKey of N'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is PRWVCICUUGWJMV-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H38N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(3)21-19-22-2/h4,7-8,22H,1,5-6,11-21H2,2-3H3/b8-7-.
What are the key properties of N'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine?
N'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 318.55 g/mol, XLogP of 4.78, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(12Z)-heptadeca-12,16-dien-10-ynyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 10519632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).