N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine

C30H62N2 — CID 71498362

IUPACN,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine
SMILESCCCCCCCC/C=C/CCCCCCCCN(CCCCCCCC)CCN(C)C
InChIInChI=1S/C30H62N2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-32(30-29-31(3)4)27-25-23-12-10-8-6-2/h16-17H,5-15,18-30H2,1-4H3/b17-16+
InChIKeyAHUDJFWRPYBHKZ-WUKNDPDISA-N
MW450.84 g/mol
LogP9.25
Rot. Bonds26

About N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine

N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine (PubChem CID 71498362) has the molecular formula C30H62N2 and a molecular weight of 450.84 g/mol. Its IUPAC name is N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine
PubChem CID71498362
Molecular FormulaC30H62N2
Molecular Weight450.84 g/mol
Exact Mass450.49
IUPAC NameN,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine
SMILESCCCCCCCC/C=C/CCCCCCCCN(CCCCCCCC)CCN(C)C
InChIInChI=1S/C30H62N2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-32(30-29-31(3)4)27-25-23-12-10-8-6-2/h16-17H,5-15,18-30H2,1-4H3/b17-16+
InChIKeyAHUDJFWRPYBHKZ-WUKNDPDISA-N
XLogP9.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.84
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
(Z)-N,N-dimethylhenicos-12-en-1-amine
CID 173308130
N,N-dimethylhexadec-7-en-1-amine
CID 3085374
(E)-N,N-dimethylhexadec-10-en-1-amine
CID 102116363
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
N,N-dimethylheptadec-3-en-1-amine;hydrochloride
CID 173393546
(E)-N,N-dimethylnon-3-en-1-amine
CID 13212920
N,N,N'-trimethyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 6437658
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine
CID 175236523
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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine?
The IUPAC name of N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine (CID 71498362) is N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine.
What is the SMILES notation for N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine?
The canonical SMILES for N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine is CCCCCCCC/C=C/CCCCCCCCN(CCCCCCCC)CCN(C)C.
What is the InChIKey of N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine?
The InChIKey is AHUDJFWRPYBHKZ-WUKNDPDISA-N. The full InChI is InChI=1S/C30H62N2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-32(30-29-31(3)4)27-25-23-12-10-8-6-2/h16-17H,5-15,18-30H2,1-4H3/b17-16+.
What are the key properties of N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine?
N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine has a molecular weight of 450.84 g/mol, XLogP of 9.25, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine is sourced from PubChem (CID 71498362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).