2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide

C49H98BrNO3 — CID 87659582

IUPAC2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CC)CC(C[N+](C)(C)CCO)C(CC)OCCCCCCCC/C=C\CCCCCCCC.[Br-]
InChIInChI=1S/C49H98NO3.BrH/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-52-48(9-3)45-47(46-50(5,6)41-42-51)49(10-4)53-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2;/h23-26,47-49,51H,7-22,27-46H2,1-6H3;1H/q+1;/p-1/b25-23-,26-24-;
InChIKeySYVJPQSVJHWUMO-NACWDSPKSA-M
MW829.23 g/mol
LogP11.73
Rot. Bonds43

About 2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide

2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide (PubChem CID 87659582) has the molecular formula C49H98BrNO3 and a molecular weight of 829.23 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide
PubChem CID87659582
Molecular FormulaC49H98BrNO3
Molecular Weight829.23 g/mol
Exact Mass827.67
IUPAC Name2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CC)CC(C[N+](C)(C)CCO)C(CC)OCCCCCCCC/C=C\CCCCCCCC.[Br-]
InChIInChI=1S/C49H98NO3.BrH/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-52-48(9-3)45-47(46-50(5,6)41-42-51)49(10-4)53-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2;/h23-26,47-49,51H,7-22,27-46H2,1-6H3;1H/q+1;/p-1/b25-23-,26-24-;
InChIKeySYVJPQSVJHWUMO-NACWDSPKSA-M
XLogP11.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.23
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide?
The IUPAC name of 2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide (CID 87659582) is 2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide is CCCCCCCC/C=C\CCCCCCCCOC(CC)CC(C[N+](C)(C)CCO)C(CC)OCCCCCCCC/C=C\CCCCCCCC.[Br-].
What is the InChIKey of 2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide?
The InChIKey is SYVJPQSVJHWUMO-NACWDSPKSA-M. The full InChI is InChI=1S/C49H98NO3.BrH/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-52-48(9-3)45-47(46-50(5,6)41-42-51)49(10-4)53-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2;/h23-26,47-49,51H,7-22,27-46H2,1-6H3;1H/q+1;/p-1/b25-23-,26-24-;.
What are the key properties of 2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide?
2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide has a molecular weight of 829.23 g/mol, XLogP of 11.73, 43 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[4-[(Z)-octadec-9-enoxy]-2-[1-[(Z)-octadec-9-enoxy]propyl]hexyl]azanium bromide is sourced from PubChem (CID 87659582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).