dodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide

C36H80Br2N4 — CID 118721070

IUPACdodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCN(C)CCN(C)CC[N+](C)(C)CCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C36H80N4.2BrH/c1-9-11-13-15-17-19-21-23-25-27-33-39(5,6)35-31-37(3)29-30-38(4)32-36-40(7,8)34-28-26-24-22-20-18-16-14-12-10-2;;/h9-36H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyPOZBCBWWZMVFLK-UHFFFAOYSA-L
MW728.87 g/mol
LogP2.85
Rot. Bonds31

About dodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide

dodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide (PubChem CID 118721070) has the molecular formula C36H80Br2N4 and a molecular weight of 728.87 g/mol. Its IUPAC name is dodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide.

Molecular Properties

Compound Namedodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide
PubChem CID118721070
Molecular FormulaC36H80Br2N4
Molecular Weight728.87 g/mol
Exact Mass726.47
IUPAC Namedodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCN(C)CCN(C)CC[N+](C)(C)CCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C36H80N4.2BrH/c1-9-11-13-15-17-19-21-23-25-27-33-39(5,6)35-31-37(3)29-30-38(4)32-36-40(7,8)34-28-26-24-22-20-18-16-14-12-10-2;;/h9-36H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyPOZBCBWWZMVFLK-UHFFFAOYSA-L
XLogP2.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.87
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium
CID 175684926
2-(dimethylamino)ethyl-icosyl-dimethylazanium
CID 72947262
2-(dimethylamino)ethyl-dimethyl-octylazanium
CID 14625803
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
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989
dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
CID 167611622
hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
CID 167589722
dodecyl-dimethyl-undecylazanium
CID 21491028
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413

Frequently Asked Questions

What is the IUPAC name of dodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide?
The IUPAC name of dodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide (CID 118721070) is dodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide.
What is the SMILES notation for dodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide?
The canonical SMILES for dodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide is CCCCCCCCCCCC[N+](C)(C)CCN(C)CCN(C)CC[N+](C)(C)CCCCCCCCCCCC.[Br-].[Br-].
What is the InChIKey of dodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide?
The InChIKey is POZBCBWWZMVFLK-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H80N4.2BrH/c1-9-11-13-15-17-19-21-23-25-27-33-39(5,6)35-31-37(3)29-30-38(4)32-36-40(7,8)34-28-26-24-22-20-18-16-14-12-10-2;;/h9-36H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of dodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide?
dodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide has a molecular weight of 728.87 g/mol, XLogP of 2.85, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide is sourced from PubChem (CID 118721070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).