10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide

C20H46BrN2O4+ — CID 54607801

IUPAC10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide
SMILESC[N+](CCO)(CCO)CCCCCCCCCC[N+](C)(CCO)CCO.[Br-]
InChIInChI=1S/C20H46N2O4.BrH/c1-21(13-17-23,14-18-24)11-9-7-5-3-4-6-8-10-12-22(2,15-19-25)16-20-26;/h23-26H,3-20H2,1-2H3;1H/q+2;/p-1
InChIKeyCZKWCENIPZGKFJ-UHFFFAOYSA-M
MW458.50 g/mol
LogP-2.03
Rot. Bonds19

About 10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide

10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide (PubChem CID 54607801) has the molecular formula C20H46BrN2O4+ and a molecular weight of 458.50 g/mol. Its IUPAC name is 10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide.

Molecular Properties

Compound Name10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide
PubChem CID54607801
Molecular FormulaC20H46BrN2O4+
Molecular Weight458.50 g/mol
Exact Mass457.26
IUPAC Name10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide
SMILESC[N+](CCO)(CCO)CCCCCCCCCC[N+](C)(CCO)CCO.[Br-]
InChIInChI=1S/C20H46N2O4.BrH/c1-21(13-17-23,14-18-24)11-9-7-5-3-4-6-8-10-12-22(2,15-19-25)16-20-26;/h23-26H,3-20H2,1-2H3;1H/q+2;/p-1
InChIKeyCZKWCENIPZGKFJ-UHFFFAOYSA-M
XLogP-2.03
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide
CID 139243664
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
2-hydroxyethyl-[7-[2-hydroxyethyl(dimethyl)azaniumyl]heptyl]-dimethylazanium
CID 153362920
ethyl-hexyl-(2-hydroxyethyl)-methylazanium
CID 150177845
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
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311

Frequently Asked Questions

What is the IUPAC name of 10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide?
The IUPAC name of 10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide (CID 54607801) is 10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide.
What is the SMILES notation for 10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide?
The canonical SMILES for 10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide is C[N+](CCO)(CCO)CCCCCCCCCC[N+](C)(CCO)CCO.[Br-].
What is the InChIKey of 10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide?
The InChIKey is CZKWCENIPZGKFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H46N2O4.BrH/c1-21(13-17-23,14-18-24)11-9-7-5-3-4-6-8-10-12-22(2,15-19-25)16-20-26;/h23-26H,3-20H2,1-2H3;1H/q+2;/p-1.
What are the key properties of 10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide?
10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide has a molecular weight of 458.50 g/mol, XLogP of -2.03, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide is sourced from PubChem (CID 54607801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).