dodecyl-bis(1-hydroxyethyl)-methylazanium chloride

C17H38ClNO2 — CID 87670924

IUPACdodecyl-bis(1-hydroxyethyl)-methylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C(C)O)C(C)O.[Cl-]
InChIInChI=1S/C17H38NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-18(4,16(2)19)17(3)20;/h16-17,19-20H,5-15H2,1-4H3;1H/q+1;/p-1
InChIKeyPTTGCCSXLLDSSY-UHFFFAOYSA-M
MW323.95 g/mol
LogP1.03
Rot. Bonds13

About dodecyl-bis(1-hydroxyethyl)-methylazanium chloride

dodecyl-bis(1-hydroxyethyl)-methylazanium chloride (PubChem CID 87670924) has the molecular formula C17H38ClNO2 and a molecular weight of 323.95 g/mol. Its IUPAC name is dodecyl-bis(1-hydroxyethyl)-methylazanium chloride.

Molecular Properties

Compound Namedodecyl-bis(1-hydroxyethyl)-methylazanium chloride
PubChem CID87670924
Molecular FormulaC17H38ClNO2
Molecular Weight323.95 g/mol
Exact Mass323.26
IUPAC Namedodecyl-bis(1-hydroxyethyl)-methylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C(C)O)C(C)O.[Cl-]
InChIInChI=1S/C17H38NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-18(4,16(2)19)17(3)20;/h16-17,19-20H,5-15H2,1-4H3;1H/q+1;/p-1
InChIKeyPTTGCCSXLLDSSY-UHFFFAOYSA-M
XLogP1.03
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 ≤ 51.03
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'}

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Related Compounds

butyl-bis(1-hydroxyethyl)-methylazanium
CID 57026035
1-hydroxyethyl-dimethyl-octylazanium chloride
CID 18625157
1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
CID 175221390
di(docosyl)-bis(1-hydroxyethyl)azanium
CID 87433425
dihexadecyl-bis(1-hydroxyethyl)azanium
CID 87125625
tris(1-hydroxyethyl)-octadecylazanium bromide
CID 18003854
dodecyl-bis(1-hydroxyethyl)-octylazanium
CID 88660791
diethyl-hexyl-(1-hydroxyethyl)azanium chloride
CID 174515808
N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide
CID 87145118
dimethyl-octyl-propan-2-ylazanium chloride
CID 162517722
1,2-dihydroxypropyl-dodecyl-dimethylazanium
CID 170558264
octane;propan-2-ol
CID 160746796

Frequently Asked Questions

What is the IUPAC name of dodecyl-bis(1-hydroxyethyl)-methylazanium chloride?
The IUPAC name of dodecyl-bis(1-hydroxyethyl)-methylazanium chloride (CID 87670924) is dodecyl-bis(1-hydroxyethyl)-methylazanium chloride.
What is the SMILES notation for dodecyl-bis(1-hydroxyethyl)-methylazanium chloride?
The canonical SMILES for dodecyl-bis(1-hydroxyethyl)-methylazanium chloride is CCCCCCCCCCCC[N+](C)(C(C)O)C(C)O.[Cl-].
What is the InChIKey of dodecyl-bis(1-hydroxyethyl)-methylazanium chloride?
The InChIKey is PTTGCCSXLLDSSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H38NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-18(4,16(2)19)17(3)20;/h16-17,19-20H,5-15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dodecyl-bis(1-hydroxyethyl)-methylazanium chloride?
dodecyl-bis(1-hydroxyethyl)-methylazanium chloride has a molecular weight of 323.95 g/mol, XLogP of 1.03, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-bis(1-hydroxyethyl)-methylazanium chloride is sourced from PubChem (CID 87670924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).