12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide

C16H35Br2NO — CID 118340389

IUPAC12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide
SMILESC[N+](C)(CCO)CCCCCCCCCCCCBr.[Br-]
InChIInChI=1S/C16H35BrNO.BrH/c1-18(2,15-16-19)14-12-10-8-6-4-3-5-7-9-11-13-17;/h19H,3-16H2,1-2H3;1H/q+1;/p-1
InChIKeyTVVQQWKVXJFUDU-UHFFFAOYSA-M
MW417.27 g/mol
LogP1.36
Rot. Bonds14

About 12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide

12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide (PubChem CID 118340389) has the molecular formula C16H35Br2NO and a molecular weight of 417.27 g/mol. Its IUPAC name is 12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide.

Molecular Properties

Compound Name12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide
PubChem CID118340389
Molecular FormulaC16H35Br2NO
Molecular Weight417.27 g/mol
Exact Mass415.11
IUPAC Name12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide
SMILESC[N+](C)(CCO)CCCCCCCCCCCCBr.[Br-]
InChIInChI=1S/C16H35BrNO.BrH/c1-18(2,15-16-19)14-12-10-8-6-4-3-5-7-9-11-13-17;/h19H,3-16H2,1-2H3;1H/q+1;/p-1
InChIKeyTVVQQWKVXJFUDU-UHFFFAOYSA-M
XLogP1.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl-[7-[2-hydroxyethyl(dimethyl)azaniumyl]heptyl]-dimethylazanium
CID 153362920
5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide
CID 159049358
4-bromobutyl-dimethyl-octylazanium bromide
CID 139952710
3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide
CID 24833340
6-bromohexyl-decyl-dimethylazanium
CID 54254766
4-bromobutyl-dodecyl-dimethylazanium
CID 139952700
4-bromobutyl-dimethyl-nonylazanium
CID 139952423
12-bromododecyl-dodecyl-dimethylazanium
CID 168867166
3-bromopropyl-dimethyl-tridecylazanium bromide
CID 139953631
bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide
CID 172747329
5-bromopentyl(trimethyl)azanium bromide
CID 11098210
bromomethyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 14859571

Frequently Asked Questions

What is the IUPAC name of 12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide?
The IUPAC name of 12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide (CID 118340389) is 12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide.
What is the SMILES notation for 12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide?
The canonical SMILES for 12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide is C[N+](C)(CCO)CCCCCCCCCCCCBr.[Br-].
What is the InChIKey of 12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide?
The InChIKey is TVVQQWKVXJFUDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35BrNO.BrH/c1-18(2,15-16-19)14-12-10-8-6-4-3-5-7-9-11-13-17;/h19H,3-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide?
12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide has a molecular weight of 417.27 g/mol, XLogP of 1.36, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide is sourced from PubChem (CID 118340389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).