(12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine

C77H141NO2 — CID 141478826

IUPAC(12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CN(C)C)C(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C77H141NO2/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-71-77(72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2,80-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4)76(75-78(5)6)79-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3/h23-30,35-42,76H,7-22,31-34,43-75H2,1-6H3/b27-23-,28-24-,29-25-,30-26-,39-35-,40-36-,41-37-,42-38-
InChIKeyKBIVDOKGCWXYAJ-MIUGFYHFSA-N
MW1112.98 g/mol
LogP25.72
Rot. Bonds65

About (12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine

(12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine (PubChem CID 141478826) has the molecular formula C77H141NO2 and a molecular weight of 1112.98 g/mol. Its IUPAC name is (12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine.

Molecular Properties

Compound Name(12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine
PubChem CID141478826
Molecular FormulaC77H141NO2
Molecular Weight1112.98 g/mol
Exact Mass1112.10
IUPAC Name(12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(CN(C)C)C(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C77H141NO2/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-71-77(72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2,80-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4)76(75-78(5)6)79-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3/h23-30,35-42,76H,7-22,31-34,43-75H2,1-6H3/b27-23-,28-24-,29-25-,30-26-,39-35-,40-36-,41-37-,42-38-
InChIKeyKBIVDOKGCWXYAJ-MIUGFYHFSA-N
XLogP25.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds65
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.98
LogP ≤ 525.72
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 (12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine with MolForge

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Related Compounds

N,N-dimethyl-2,3-bis((9Z)-9-octadecen-1-yloxy)-, (2R)-1-Propanamine
CID 97102276
N-(1-(2,3-dioleyloxy)propyl)-N,N,N-trimethylammonium
CID 6438350
1,2-Dilinoleyloxy-3-dimethylaminopropane
CID 11570822
1-Propanaminium, N,N,N-trimethyl-2,3-bis(9-octadecenyloxy)-, (Z,Z)-
CID 123923
Dodma
CID 11181107
1,2-Dilinoleyloxy-n,n-dimethylaminopropane
CID 53241517
1-Propanamine, N,N-dimethyl-2,3-bis[(9Z)-9-octadecenyloxy]-
CID 53844259
1,2-dilinoleyloxy-N,N-diethyl-3-aminopropane
CID 58205090
N,N-dimethyl-2,3-bis(octadeca-9,12-dienoxy)propan-1-amine
CID 73014927
N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine
CID 73017516
1,2-Dioleyloxy-n,n-dimethylaminopropane
CID 87084301
Trimethyl-2,3-dioleyloxy propyl ammonium bromide
CID 87739317

Frequently Asked Questions

What is the IUPAC name of (12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine?
The IUPAC name of (12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine (CID 141478826) is (12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine.
What is the SMILES notation for (12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine?
The canonical SMILES for (12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC(CN(C)C)C(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine?
The InChIKey is KBIVDOKGCWXYAJ-MIUGFYHFSA-N. The full InChI is InChI=1S/C77H141NO2/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-71-77(72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2,80-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4)76(75-78(5)6)79-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3/h23-30,35-42,76H,7-22,31-34,43-75H2,1-6H3/b27-23-,28-24-,29-25-,30-26-,39-35-,40-36-,41-37-,42-38-.
What are the key properties of (12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine?
(12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine has a molecular weight of 1112.98 g/mol, XLogP of 25.72, 65 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15Z)-N,N-dimethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine is sourced from PubChem (CID 141478826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).