1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide

C45H90BrNO3 — CID 146224934

IUPAC1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide
SMILESCCCCCCCC/C=C\CCCCCCCCOC(C)C(OCCCCCCCC/C=C\CCCCCCCC)[N+](C)(C)CCCCO.[Br-]
InChIInChI=1S/C45H90NO3.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-48-44(3)45(46(4,5)40-36-37-41-47)49-43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,44-45,47H,6-19,24-43H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyZFGWEVDKRDOZNX-LQDDAWAPSA-M
MW773.12 g/mol
LogP10.66
Rot. Bonds40

About 1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide

1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide (PubChem CID 146224934) has the molecular formula C45H90BrNO3 and a molecular weight of 773.12 g/mol. Its IUPAC name is 1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide.

Molecular Properties

Compound Name1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide
PubChem CID146224934
Molecular FormulaC45H90BrNO3
Molecular Weight773.12 g/mol
Exact Mass771.61
IUPAC Name1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide
SMILESCCCCCCCC/C=C\CCCCCCCCOC(C)C(OCCCCCCCC/C=C\CCCCCCCC)[N+](C)(C)CCCCO.[Br-]
InChIInChI=1S/C45H90NO3.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-48-44(3)45(46(4,5)40-36-37-41-47)49-43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,44-45,47H,6-19,24-43H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyZFGWEVDKRDOZNX-LQDDAWAPSA-M
XLogP10.66
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.12
LogP ≤ 510.66
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(octadec-9-enoxy)propyl-trimethylazanium chloride
CID 173005049
2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
CID 71811919
(E)-docos-9-en-1-ol
CID 23502502
(E)-heptadec-5-en-1-ol
CID 170849266
henicos-10-en-1-ol
CID 86069169
(Z)-octadec-7-en-1-ol
CID 13338918
(E)-henicos-12-en-1-ol
CID 19702453
hexacos-17-en-1-ol
CID 139697197
(E)-heptadec-7-en-1-ol
CID 19790013
(5Z,11Z)-icosa-5,11-dien-1-ol
CID 51353972
(Z)-triacont-9-en-1-ol
CID 170943144
octadec-9-en-1-ol
CID 8927

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide?
The IUPAC name of 1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide (CID 146224934) is 1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide.
What is the SMILES notation for 1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide?
The canonical SMILES for 1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide is CCCCCCCC/C=C\CCCCCCCCOC(C)C(OCCCCCCCC/C=C\CCCCCCCC)[N+](C)(C)CCCCO.[Br-].
What is the InChIKey of 1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide?
The InChIKey is ZFGWEVDKRDOZNX-LQDDAWAPSA-M. The full InChI is InChI=1S/C45H90NO3.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-48-44(3)45(46(4,5)40-36-37-41-47)49-43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,44-45,47H,6-19,24-43H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;.
What are the key properties of 1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide?
1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide has a molecular weight of 773.12 g/mol, XLogP of 10.66, 40 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(Z)-octadec-9-enoxy]propyl-(4-hydroxybutyl)-dimethylazanium bromide is sourced from PubChem (CID 146224934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).