3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine

C38H71NO2 — CID 164815643

IUPAC3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine
SMILESCCC/C=C\C/C=C\CCCCCCCCOCC(CCN(C)C)OCCCCCCCC/C=C\C/C=C\CCC
InChIInChI=1S/C38H71NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-37-38(33-34-39(3)4)41-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h9-12,15-18,38H,5-8,13-14,19-37H2,1-4H3/b11-9-,12-10-,17-15-,18-16-
InChIKeyACQREUNUHWLKPH-DFIVFKFMSA-N
MW573.99 g/mol
LogP11.41
Rot. Bonds32

About 3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine

3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine (PubChem CID 164815643) has the molecular formula C38H71NO2 and a molecular weight of 573.99 g/mol. Its IUPAC name is 3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine
PubChem CID164815643
Molecular FormulaC38H71NO2
Molecular Weight573.99 g/mol
Exact Mass573.55
IUPAC Name3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine
SMILESCCC/C=C\C/C=C\CCCCCCCCOCC(CCN(C)C)OCCCCCCCC/C=C\C/C=C\CCC
InChIInChI=1S/C38H71NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-37-38(33-34-39(3)4)41-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h9-12,15-18,38H,5-8,13-14,19-37H2,1-4H3/b11-9-,12-10-,17-15-,18-16-
InChIKeyACQREUNUHWLKPH-DFIVFKFMSA-N
XLogP11.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.99
LogP ≤ 511.41
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'}

Analyze 3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine with MolForge

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Related Compounds

5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine
CID 123895154
N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine
CID 54340394
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
2-[2-[2-[2-[4-(dimethylamino)-2-[(Z)-octadec-9-enoxy]butoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 11505020
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine
CID 123704923
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
CID 87173676
2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine
CID 76702087
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124
N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine
CID 54674315
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
CID 97102276
3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate
CID 155018712

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine?
The IUPAC name of 3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine (CID 164815643) is 3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine is CCC/C=C\C/C=C\CCCCCCCCOCC(CCN(C)C)OCCCCCCCC/C=C\C/C=C\CCC.
What is the InChIKey of 3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine?
The InChIKey is ACQREUNUHWLKPH-DFIVFKFMSA-N. The full InChI is InChI=1S/C38H71NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-37-38(33-34-39(3)4)41-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h9-12,15-18,38H,5-8,13-14,19-37H2,1-4H3/b11-9-,12-10-,17-15-,18-16-.
What are the key properties of 3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine?
3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine has a molecular weight of 573.99 g/mol, XLogP of 11.41, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 164815643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).