bis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide

C38H82Br3N3 — CID 118721058

IUPACbis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide
SMILESC=CC[N+](C)(CCC[N+](C)(C)CCCCCCCCCCCC)CCC[N+](C)(C)CCCCCCCCCCCC.[Br-].[Br-].[Br-]
InChIInChI=1S/C38H82N3.3BrH/c1-9-12-14-16-18-20-22-24-26-28-33-39(4,5)35-30-37-41(8,32-11-3)38-31-36-40(6,7)34-29-27-25-23-21-19-17-15-13-10-2;;;/h11H,3,9-10,12-38H2,1-2,4-8H3;3*1H/q+3;;;/p-3
InChIKeyFZYJBSWXJWNLGR-UHFFFAOYSA-K
MW820.81 g/mol
LogP1.41
Rot. Bonds32

About bis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide

bis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide (PubChem CID 118721058) has the molecular formula C38H82Br3N3 and a molecular weight of 820.81 g/mol. Its IUPAC name is bis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide.

Molecular Properties

Compound Namebis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide
PubChem CID118721058
Molecular FormulaC38H82Br3N3
Molecular Weight820.81 g/mol
Exact Mass817.41
IUPAC Namebis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide
SMILESC=CC[N+](C)(CCC[N+](C)(C)CCCCCCCCCCCC)CCC[N+](C)(C)CCCCCCCCCCCC.[Br-].[Br-].[Br-]
InChIInChI=1S/C38H82N3.3BrH/c1-9-12-14-16-18-20-22-24-26-28-33-39(4,5)35-30-37-41(8,32-11-3)38-31-36-40(6,7)34-29-27-25-23-21-19-17-15-13-10-2;;;/h11H,3,9-10,12-38H2,1-2,4-8H3;3*1H/q+3;;;/p-3
InChIKeyFZYJBSWXJWNLGR-UHFFFAOYSA-K
XLogP1.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.81
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide?
The IUPAC name of bis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide (CID 118721058) is bis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide.
What is the SMILES notation for bis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide?
The canonical SMILES for bis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide is C=CC[N+](C)(CCC[N+](C)(C)CCCCCCCCCCCC)CCC[N+](C)(C)CCCCCCCCCCCC.[Br-].[Br-].[Br-].
What is the InChIKey of bis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide?
The InChIKey is FZYJBSWXJWNLGR-UHFFFAOYSA-K. The full InChI is InChI=1S/C38H82N3.3BrH/c1-9-12-14-16-18-20-22-24-26-28-33-39(4,5)35-30-37-41(8,32-11-3)38-31-36-40(6,7)34-29-27-25-23-21-19-17-15-13-10-2;;;/h11H,3,9-10,12-38H2,1-2,4-8H3;3*1H/q+3;;;/p-3.
What are the key properties of bis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide?
bis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide has a molecular weight of 820.81 g/mol, XLogP of 1.41, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[dodecyl(dimethyl)azaniumyl]propyl]-methyl-prop-2-enylazanium tribromide is sourced from PubChem (CID 118721058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).