N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine

C31H61NO2 — CID 53339124

IUPACN,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CCN(C)C)OCCCCCCCC
InChIInChI=1S/C31H61NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-30-34-31(27-28-32(3)4)33-29-25-23-12-10-8-6-2/h13-14,16-17,31H,5-12,15,18-30H2,1-4H3/b14-13-,17-16-
InChIKeyOTVPDSWJZIFPRN-AUGURXLVSA-N
MW479.83 g/mol
LogP9.47
Rot. Bonds27

About N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine

N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine (PubChem CID 53339124) has the molecular formula C31H61NO2 and a molecular weight of 479.83 g/mol. Its IUPAC name is N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
PubChem CID53339124
Molecular FormulaC31H61NO2
Molecular Weight479.83 g/mol
Exact Mass479.47
IUPAC NameN,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CCN(C)C)OCCCCCCCC
InChIInChI=1S/C31H61NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-30-34-31(27-28-32(3)4)33-29-25-23-12-10-8-6-2/h13-14,16-17,31H,5-12,15,18-30H2,1-4H3/b14-13-,17-16-
InChIKeyOTVPDSWJZIFPRN-AUGURXLVSA-N
XLogP9.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.83
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
CID 87343629
(1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol
CID 165381298
3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine
CID 164815643
2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine
CID 53339128
N,N-dimethyl-2-[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl]oxyethanamine
CID 54674315
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
CID 87173676
2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658871
5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine
CID 123895154
(9Z,12Z)-N-[4-(dimethylamino)butoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 139508900
N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine
CID 139508918
N,N-dimethyl-1-nonoxy-1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 118095597
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine?
The IUPAC name of N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine (CID 53339124) is N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC(CCN(C)C)OCCCCCCCC.
What is the InChIKey of N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine?
The InChIKey is OTVPDSWJZIFPRN-AUGURXLVSA-N. The full InChI is InChI=1S/C31H61NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-30-34-31(27-28-32(3)4)33-29-25-23-12-10-8-6-2/h13-14,16-17,31H,5-12,15,18-30H2,1-4H3/b14-13-,17-16-.
What are the key properties of N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine?
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine has a molecular weight of 479.83 g/mol, XLogP of 9.47, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine is sourced from PubChem (CID 53339124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).