5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine

C64H119NO4 — CID 123895154

IUPAC5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCOCC(COCCCCCCCC=CCC=CCCCCC)COCC(CCCN(C)C)OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C64H119NO4/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-67-60-63(59-66-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)61-68-62-64(54-53-55-65(4)5)69-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h18-23,27-32,63-64H,6-17,24-26,33-62H2,1-5H3
InChIKeyKNDXLBDIZBCAOD-UHFFFAOYSA-N
MW966.66 g/mol
LogP19.43
Rot. Bonds57

About 5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine

5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine (PubChem CID 123895154) has the molecular formula C64H119NO4 and a molecular weight of 966.66 g/mol. Its IUPAC name is 5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine.

Molecular Properties

Compound Name5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine
PubChem CID123895154
Molecular FormulaC64H119NO4
Molecular Weight966.66 g/mol
Exact Mass965.91
IUPAC Name5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCOCC(COCCCCCCCC=CCC=CCCCCC)COCC(CCCN(C)C)OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C64H119NO4/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-67-60-63(59-66-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)61-68-62-64(54-53-55-65(4)5)69-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h18-23,27-32,63-64H,6-17,24-26,33-62H2,1-5H3
InChIKeyKNDXLBDIZBCAOD-UHFFFAOYSA-N
XLogP19.43
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds57
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.66
LogP ≤ 519.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine
CID 164815643
N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine
CID 54340394
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
CID 87173676
N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
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
2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine
CID 76702087
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
(1S,3R)-2-[3-(dimethylamino)propyl]-1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,3-diol
CID 165381298
2-[2-[2-[2-[4-(dimethylamino)-2-[(Z)-octadec-9-enoxy]butoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 11505020
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124

Frequently Asked Questions

What is the IUPAC name of 5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine?
The IUPAC name of 5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine (CID 123895154) is 5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine.
What is the SMILES notation for 5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine?
The canonical SMILES for 5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine is CCCCCC=CCC=CCCCCCCCCOCC(COCCCCCCCC=CCC=CCCCCC)COCC(CCCN(C)C)OCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine?
The InChIKey is KNDXLBDIZBCAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H119NO4/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-67-60-63(59-66-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)61-68-62-64(54-53-55-65(4)5)69-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h18-23,27-32,63-64H,6-17,24-26,33-62H2,1-5H3.
What are the key properties of 5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine?
5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine has a molecular weight of 966.66 g/mol, XLogP of 19.43, 57 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine is sourced from PubChem (CID 123895154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).