hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide

C39H84Br2N2O2 — CID 139243664

IUPAChexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(CCO)C[N+](C)(CCO)CCCCCCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C39H84N2O2.2BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(3,35-37-42)39-41(4,36-38-43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;;/h42-43H,5-39H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyRHZXJKAYCLHMGP-UHFFFAOYSA-L
MW772.92 g/mol
LogP4.79
Rot. Bonds36

About hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide

hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide (PubChem CID 139243664) has the molecular formula C39H84Br2N2O2 and a molecular weight of 772.92 g/mol. Its IUPAC name is hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide.

Molecular Properties

Compound Namehexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide
PubChem CID139243664
Molecular FormulaC39H84Br2N2O2
Molecular Weight772.92 g/mol
Exact Mass770.49
IUPAC Namehexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(CCO)C[N+](C)(CCO)CCCCCCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C39H84N2O2.2BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(3,35-37-42)39-41(4,36-38-43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;;/h42-43H,5-39H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyRHZXJKAYCLHMGP-UHFFFAOYSA-L
XLogP4.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.92
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
ethyl-hexyl-(2-hydroxyethyl)-methylazanium
CID 150177845
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide
CID 54607801
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
methyl-tri(undecyl)azanium bromide
CID 15066122
bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
CID 175018005
bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
CID 6912877
2-hydroxyethyl-bis(icos-9-enyl)-methylazanium
CID 173220968

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide?
The IUPAC name of hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide (CID 139243664) is hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide.
What is the SMILES notation for hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide?
The canonical SMILES for hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide is CCCCCCCCCCCCCCCC[N+](C)(CCO)C[N+](C)(CCO)CCCCCCCCCCCCCCCC.[Br-].[Br-].
What is the InChIKey of hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide?
The InChIKey is RHZXJKAYCLHMGP-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H84N2O2.2BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(3,35-37-42)39-41(4,36-38-43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;;/h42-43H,5-39H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide?
hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide has a molecular weight of 772.92 g/mol, XLogP of 4.79, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide is sourced from PubChem (CID 139243664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).