trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide

C18H34Br2N2 — CID 21144

IUPACtrimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide
SMILESCC(C[N+](C)(C)C)c1cccc(C(C)C[N+](C)(C)C)c1.[Br-].[Br-]
InChIInChI=1S/C18H34N2.2BrH/c1-15(13-19(3,4)5)17-10-9-11-18(12-17)16(2)14-20(6,7)8;;/h9-12,15-16H,13-14H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyAZKXQTVDYOXXOW-UHFFFAOYSA-L
MW438.29 g/mol
LogP-2.69
Rot. Bonds6

About trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide

trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide (PubChem CID 21144) has the molecular formula C18H34Br2N2 and a molecular weight of 438.29 g/mol. Its IUPAC name is trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide.

Molecular Properties

Compound Nametrimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide
PubChem CID21144
Molecular FormulaC18H34Br2N2
Molecular Weight438.29 g/mol
Exact Mass436.11
IUPAC Nametrimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide
SMILESCC(C[N+](C)(C)C)c1cccc(C(C)C[N+](C)(C)C)c1.[Br-].[Br-]
InChIInChI=1S/C18H34N2.2BrH/c1-15(13-19(3,4)5)17-10-9-11-18(12-17)16(2)14-20(6,7)8;;/h9-12,15-16H,13-14H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyAZKXQTVDYOXXOW-UHFFFAOYSA-L
XLogP-2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 5-2.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[(2R)-2-phenylpropyl]azanium
CID 1425543
benzyl-[2-[3-[1-[benzyl(dimethyl)azaniumyl]propan-2-yl]phenyl]propyl]-dimethylazanium dichloride
CID 21146
1-(5-methylhexan-2-yl)-3-propan-2-ylbenzene
CID 162772635
dichloro-[2-(3-propan-2-ylphenyl)propyl]silane
CID 152763772
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247
1,3-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174899363
ethyl-dimethylidene-(3-propan-2-ylphenyl)-λ6-sulfane
CID 142264931
1-(3-propan-2-ylphenyl)ethanamine
CID 63886929
CID 175757661
CID 175757661
butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride
CID 169426198
1-(3-propan-2-ylphenyl)ethane-1,2-diol
CID 155397805
1-butan-2-yl-3-ethylbenzene
CID 528681

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide?
The IUPAC name of trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide (CID 21144) is trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide.
What is the SMILES notation for trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide?
The canonical SMILES for trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide is CC(C[N+](C)(C)C)c1cccc(C(C)C[N+](C)(C)C)c1.[Br-].[Br-].
What is the InChIKey of trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide?
The InChIKey is AZKXQTVDYOXXOW-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H34N2.2BrH/c1-15(13-19(3,4)5)17-10-9-11-18(12-17)16(2)14-20(6,7)8;;/h9-12,15-16H,13-14H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide?
trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide has a molecular weight of 438.29 g/mol, XLogP of -2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[3-[1-(trimethylazaniumyl)propan-2-yl]phenyl]propyl]azanium dibromide is sourced from PubChem (CID 21144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).