bis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride

C52H114ClN3 — CID 141423050

IUPACbis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride
SMILESCCCCCCCCCCCCCCCCCC[NH-].CCCCCCCCCCCC[N+](C)(C)CCC.CCCCCCCCCCCC[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C18H38N.2C17H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2*1-5-7-8-9-10-11-12-13-14-15-17-18(3,4)16-6-2;/h19H,2-18H2,1H3;2*5-17H2,1-4H3;1H/q-1;2*+1;/p-1
InChIKeyVHPIQZJRQZMIPX-UHFFFAOYSA-M
MW816.96 g/mol
LogP15.09
Rot. Bonds42

About bis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride

bis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride (PubChem CID 141423050) has the molecular formula C52H114ClN3 and a molecular weight of 816.96 g/mol. Its IUPAC name is bis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride.

Molecular Properties

Compound Namebis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride
PubChem CID141423050
Molecular FormulaC52H114ClN3
Molecular Weight816.96 g/mol
Exact Mass815.87
IUPAC Namebis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride
SMILESCCCCCCCCCCCCCCCCCC[NH-].CCCCCCCCCCCC[N+](C)(C)CCC.CCCCCCCCCCCC[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C18H38N.2C17H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2*1-5-7-8-9-10-11-12-13-14-15-17-18(3,4)16-6-2;/h19H,2-18H2,1H3;2*5-17H2,1-4H3;1H/q-1;2*+1;/p-1
InChIKeyVHPIQZJRQZMIPX-UHFFFAOYSA-M
XLogP15.09
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.96
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

bis(dimethyl-propyl-tetradecylazanium);hexadecylazanide;bromide
CID 141423048
bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide
CID 141423052
heptadecyl-dimethyl-propylazanium
CID 156729751
decyl-dimethyl-nonylazanium chloride
CID 23185420
hexyl-icosyl-dimethylazanium chloride
CID 141083999
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
decyl-hexyl-dimethylazanium chloride
CID 19369138
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
decyl-dimethyl-tetradecylazanium
CID 13075680
dodecyl-dimethyl-undecylazanium
CID 21491028
decyl-hexadecyl-dimethylazanium
CID 102585787

Frequently Asked Questions

What is the IUPAC name of bis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride?
The IUPAC name of bis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride (CID 141423050) is bis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride.
What is the SMILES notation for bis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride?
The canonical SMILES for bis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride is CCCCCCCCCCCCCCCCCC[NH-].CCCCCCCCCCCC[N+](C)(C)CCC.CCCCCCCCCCCC[N+](C)(C)CCC.[Cl-].
What is the InChIKey of bis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride?
The InChIKey is VHPIQZJRQZMIPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H38N.2C17H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2*1-5-7-8-9-10-11-12-13-14-15-17-18(3,4)16-6-2;/h19H,2-18H2,1H3;2*5-17H2,1-4H3;1H/q-1;2*+1;/p-1.
What are the key properties of bis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride?
bis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride has a molecular weight of 816.96 g/mol, XLogP of 15.09, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride is sourced from PubChem (CID 141423050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).