N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine

C42H80N2O — CID 139508918

IUPACN,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCON(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN(C)C
InChIInChI=1S/C42H80N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-44(41-37-36-39-43(3)4)45-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyICPXYZBYAQSPIR-KWXKLSQISA-N
MW629.12 g/mol
LogP13.19
Rot. Bonds36

About N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine

N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine (PubChem CID 139508918) has the molecular formula C42H80N2O and a molecular weight of 629.12 g/mol. Its IUPAC name is N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine
PubChem CID139508918
Molecular FormulaC42H80N2O
Molecular Weight629.12 g/mol
Exact Mass628.63
IUPAC NameN,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCON(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN(C)C
InChIInChI=1S/C42H80N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-44(41-37-36-39-43(3)4)45-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyICPXYZBYAQSPIR-KWXKLSQISA-N
XLogP13.19
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.12
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine with MolForge

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Related Compounds

(9Z,12Z)-N-[4-(dimethylamino)butoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 139508900
(E)-N,N-dimethylhexadec-10-en-1-amine
CID 102116363
(Z)-N,N-dimethylhenicos-12-en-1-amine
CID 173308130
N,N-dimethylhexadec-7-en-1-amine
CID 3085374
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
(5Z,15Z,18Z)-N,N-dimethyl-6-undecyltetracosa-5,15,18-trien-1-amine
CID 167002713
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124
N'-bis[(9Z,12Z)-octadeca-9,12-dienoxy]phosphoryl-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 169075524
(1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol
CID 165381298
N,N,N'-trimethyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 6437658
bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate
CID 76830266
1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate
CID 134388273

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine?
The IUPAC name of N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine (CID 139508918) is N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine.
What is the SMILES notation for N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine?
The canonical SMILES for N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine is CCCCC/C=C\C/C=C\CCCCCCCCON(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN(C)C.
What is the InChIKey of N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine?
The InChIKey is ICPXYZBYAQSPIR-KWXKLSQISA-N. The full InChI is InChI=1S/C42H80N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-44(41-37-36-39-43(3)4)45-42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine?
N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine has a molecular weight of 629.12 g/mol, XLogP of 13.19, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine is sourced from PubChem (CID 139508918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).