bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide

C60H130BrN3 — CID 141423052

IUPACbis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide
SMILESCCCCCCCCCCCCCCCCCC[NH-].CCCCCCCCCCCCCCCC[N+](C)(C)CCC.CCCCCCCCCCCCCCCC[N+](C)(C)CCC.[Br-]
InChIInChI=1S/2C21H46N.C18H38N.BrH/c2*1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(3,4)20-6-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2*5-21H2,1-4H3;19H,2-18H2,1H3;1H/q2*+1;-1;/p-1
InChIKeyDSOBAASCAZAEEA-UHFFFAOYSA-M
MW973.62 g/mol
LogP18.21
Rot. Bonds50

About bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide

bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide (PubChem CID 141423052) has the molecular formula C60H130BrN3 and a molecular weight of 973.62 g/mol. Its IUPAC name is bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide.

Molecular Properties

Compound Namebis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide
PubChem CID141423052
Molecular FormulaC60H130BrN3
Molecular Weight973.62 g/mol
Exact Mass971.94
IUPAC Namebis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide
SMILESCCCCCCCCCCCCCCCCCC[NH-].CCCCCCCCCCCCCCCC[N+](C)(C)CCC.CCCCCCCCCCCCCCCC[N+](C)(C)CCC.[Br-]
InChIInChI=1S/2C21H46N.C18H38N.BrH/c2*1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(3,4)20-6-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2*5-21H2,1-4H3;19H,2-18H2,1H3;1H/q2*+1;-1;/p-1
InChIKeyDSOBAASCAZAEEA-UHFFFAOYSA-M
XLogP18.21
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds50
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.62
LogP ≤ 518.21
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(dodecyl-dimethyl-propylazanium);octadecylazanide;chloride
CID 141423050
heptadecyl-dimethyl-propylazanium
CID 156729751
docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
hexadecylazanide;bis(trimethyl(propyl)azanium);bromide
CID 156777196
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
heptyl-dimethyl-undecylazanium
CID 122480849

Frequently Asked Questions

What is the IUPAC name of bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide?
The IUPAC name of bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide (CID 141423052) is bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide.
What is the SMILES notation for bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide?
The canonical SMILES for bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide is CCCCCCCCCCCCCCCCCC[NH-].CCCCCCCCCCCCCCCC[N+](C)(C)CCC.CCCCCCCCCCCCCCCC[N+](C)(C)CCC.[Br-].
What is the InChIKey of bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide?
The InChIKey is DSOBAASCAZAEEA-UHFFFAOYSA-M. The full InChI is InChI=1S/2C21H46N.C18H38N.BrH/c2*1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(3,4)20-6-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2*5-21H2,1-4H3;19H,2-18H2,1H3;1H/q2*+1;-1;/p-1.
What are the key properties of bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide?
bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide has a molecular weight of 973.62 g/mol, XLogP of 18.21, 50 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexadecyl-dimethyl-propylazanium);octadecylazanide;bromide is sourced from PubChem (CID 141423052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).