butyl-bis(2-hydroxyhexyl)-methylazanium chloride

C17H38ClNO2 — CID 139655613

IUPACbutyl-bis(2-hydroxyhexyl)-methylazanium chloride
SMILESCCCCC(O)C[N+](C)(CCCC)CC(O)CCCC.[Cl-]
InChIInChI=1S/C17H38NO2.ClH/c1-5-8-11-16(19)14-18(4,13-10-7-3)15-17(20)12-9-6-2;/h16-17,19-20H,5-15H2,1-4H3;1H/q+1;/p-1
InChIKeyUDXRNXVYGGRAQH-UHFFFAOYSA-M
MW323.95 g/mol
LogP0.34
Rot. Bonds13

About butyl-bis(2-hydroxyhexyl)-methylazanium chloride

butyl-bis(2-hydroxyhexyl)-methylazanium chloride (PubChem CID 139655613) has the molecular formula C17H38ClNO2 and a molecular weight of 323.95 g/mol. Its IUPAC name is butyl-bis(2-hydroxyhexyl)-methylazanium chloride.

Molecular Properties

Compound Namebutyl-bis(2-hydroxyhexyl)-methylazanium chloride
PubChem CID139655613
Molecular FormulaC17H38ClNO2
Molecular Weight323.95 g/mol
Exact Mass323.26
IUPAC Namebutyl-bis(2-hydroxyhexyl)-methylazanium chloride
SMILESCCCCC(O)C[N+](C)(CCCC)CC(O)CCCC.[Cl-]
InChIInChI=1S/C17H38NO2.ClH/c1-5-8-11-16(19)14-18(4,13-10-7-3)15-17(20)12-9-6-2;/h16-17,19-20H,5-15H2,1-4H3;1H/q+1;/p-1
InChIKeyUDXRNXVYGGRAQH-UHFFFAOYSA-M
XLogP0.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.95
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hydroxybutyl)-methyl-octylazanium chloride
CID 139655642
2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate
CID 88682405
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
butyl-(carboxymethyl)-(3-chloro-2-hydroxypropyl)-methylazanium hydroxide
CID 19797983
CID 172776718
CID 172776718
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
ethyl-(2-hydroxypentadecyl)-dimethylazanium
CID 141451685
8-hydroxydodecyl(trimethyl)azanium
CID 88724147
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
CID 21259645
carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium
CID 101399726

Frequently Asked Questions

What is the IUPAC name of butyl-bis(2-hydroxyhexyl)-methylazanium chloride?
The IUPAC name of butyl-bis(2-hydroxyhexyl)-methylazanium chloride (CID 139655613) is butyl-bis(2-hydroxyhexyl)-methylazanium chloride.
What is the SMILES notation for butyl-bis(2-hydroxyhexyl)-methylazanium chloride?
The canonical SMILES for butyl-bis(2-hydroxyhexyl)-methylazanium chloride is CCCCC(O)C[N+](C)(CCCC)CC(O)CCCC.[Cl-].
What is the InChIKey of butyl-bis(2-hydroxyhexyl)-methylazanium chloride?
The InChIKey is UDXRNXVYGGRAQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H38NO2.ClH/c1-5-8-11-16(19)14-18(4,13-10-7-3)15-17(20)12-9-6-2;/h16-17,19-20H,5-15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of butyl-bis(2-hydroxyhexyl)-methylazanium chloride?
butyl-bis(2-hydroxyhexyl)-methylazanium chloride has a molecular weight of 323.95 g/mol, XLogP of 0.34, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-bis(2-hydroxyhexyl)-methylazanium chloride is sourced from PubChem (CID 139655613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).