N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine

C36H74N2 — CID 175236523

IUPACN'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCN)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H74N2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-38(36-33-37)34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-37H2,1-2H3/b19-17-
InChIKeySBLNNWHYSYDJLH-ZPHPHTNESA-N
MW535.00 g/mol
LogP11.77
Rot. Bonds33

About N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine

N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine (PubChem CID 175236523) has the molecular formula C36H74N2 and a molecular weight of 535.00 g/mol. Its IUPAC name is N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine
PubChem CID175236523
Molecular FormulaC36H74N2
Molecular Weight535.00 g/mol
Exact Mass534.59
IUPAC NameN'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCN)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H74N2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-38(36-33-37)34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-37H2,1-2H3/b19-17-
InChIKeySBLNNWHYSYDJLH-ZPHPHTNESA-N
XLogP11.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 511.77
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'}

Analyze N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-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

Related Compounds

N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine
CID 76557641
N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine
CID 175208767
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
N'-(2-aminoethyl)-N'-hexylethane-1,2-diamine
CID 62923108
N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine
CID 88548563
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine
CID 71498362
3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride
CID 175960878
(9Z,12Z)-N-[(9Z,12Z)-heptadeca-9,12-dienyl]-N-propyloctadeca-9,12-dien-1-amine
CID 89212218
2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 171586175
N,N-didodecyldodecan-1-amine;dodecan-1-amine
CID 161417481

Frequently Asked Questions

What is the IUPAC name of N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine?
The IUPAC name of N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine (CID 175236523) is N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine.
What is the SMILES notation for N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine?
The canonical SMILES for N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine is CCCCCCCC/C=C\CCCCCCCCN(CCN)CCCCCCCCCCCCCCCC.
What is the InChIKey of N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine?
The InChIKey is SBLNNWHYSYDJLH-ZPHPHTNESA-N. The full InChI is InChI=1S/C36H74N2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-38(36-33-37)34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-37H2,1-2H3/b19-17-.
What are the key properties of N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine?
N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine has a molecular weight of 535.00 g/mol, XLogP of 11.77, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine is sourced from PubChem (CID 175236523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).