bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride

C23H48ClNO2 — CID 20838683

IUPACbis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C(C)O)C(C)O.[Cl-]
InChIInChI=1S/C23H48NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(4,22(2)25)23(3)26;/h12-13,22-23,25-26H,5-11,14-21H2,1-4H3;1H/q+1;/p-1/b13-12-;
InChIKeyNNEUHGJTJRPHMK-USGGBSEESA-M
MW406.10 g/mol
LogP3.15
Rot. Bonds18

About bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride

bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride (PubChem CID 20838683) has the molecular formula C23H48ClNO2 and a molecular weight of 406.10 g/mol. Its IUPAC name is bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride.

Molecular Properties

Compound Namebis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride
PubChem CID20838683
Molecular FormulaC23H48ClNO2
Molecular Weight406.10 g/mol
Exact Mass405.34
IUPAC Namebis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C(C)O)C(C)O.[Cl-]
InChIInChI=1S/C23H48NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(4,22(2)25)23(3)26;/h12-13,22-23,25-26H,5-11,14-21H2,1-4H3;1H/q+1;/p-1/b13-12-;
InChIKeyNNEUHGJTJRPHMK-USGGBSEESA-M
XLogP3.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 53.15
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Bis(2-hydroxyethyl)methyloleylammonium chloride
CID 6436489
PEG-2 Oleamine
CID 61580
Ethanol, 2,2'-(9-octadecen-1-ylimino)bis-
CID 6537107
N-Oleyldiethanolamine
CID 6435844
2-Propanol, 1,1'-(octadecen-1-ylimino)bis-
CID 6436960
(Z)-13-docosenyl-N,N-bis(2-hydroxyethyl)-N-methyl-ammonium chloride
CID 57525086
3,3'-(9-Octadecenylimino)bis[2-hydroxypropyltrimethylammonium] dichloride
CID 44147124
Octadecen-1-aminium, N-ethyl-N,N-dimethyl-, ethyl sulfate (1:1)
CID 20841584
Ethylbis(2-hydroxyethyl)oleylammonium ethyl sulphate
CID 20837965
Xidecaflur
CID 44144817
Docos-13-enyl-bis(2-hydroxyethyl)-methylazanium
CID 54363690
Ethanol, 2,2'-[(9Z,12Z)-9,12-octadecadien-1-ylimino]bis-
CID 20841385

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride?
The IUPAC name of bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride (CID 20838683) is bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride.
What is the SMILES notation for bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride?
The canonical SMILES for bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC[N+](C)(C(C)O)C(C)O.[Cl-].
What is the InChIKey of bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride?
The InChIKey is NNEUHGJTJRPHMK-USGGBSEESA-M. The full InChI is InChI=1S/C23H48NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(4,22(2)25)23(3)26;/h12-13,22-23,25-26H,5-11,14-21H2,1-4H3;1H/q+1;/p-1/b13-12-;.
What are the key properties of bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride?
bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride has a molecular weight of 406.10 g/mol, XLogP of 3.15, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride is sourced from PubChem (CID 20838683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).