methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide

C33H51Br2ClN2 — CID 172776895

IUPACmethyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide
SMILESBr.CCCCCCCC[N+](CC)(CC)CC.C[N+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Cl-]
InChIInChI=1S/C19H18N.C14H32N.2BrH.ClH/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;;;/h2-16H,1H3;5-14H2,1-4H3;3*1H/q2*+1;;;/p-2
InChIKeyNSJZUZGKDVKPKF-UHFFFAOYSA-L
MW671.05 g/mol
LogP4.10
Rot. Bonds13

About methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide

methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide (PubChem CID 172776895) has the molecular formula C33H51Br2ClN2 and a molecular weight of 671.05 g/mol. Its IUPAC name is methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide.

Molecular Properties

Compound Namemethyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide
PubChem CID172776895
Molecular FormulaC33H51Br2ClN2
Molecular Weight671.05 g/mol
Exact Mass668.21
IUPAC Namemethyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide
SMILESBr.CCCCCCCC[N+](CC)(CC)CC.C[N+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Cl-]
InChIInChI=1S/C19H18N.C14H32N.2BrH.ClH/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;;;/h2-16H,1H3;5-14H2,1-4H3;3*1H/q2*+1;;;/p-2
InChIKeyNSJZUZGKDVKPKF-UHFFFAOYSA-L
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.05
LogP ≤ 54.10
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'}

Analyze methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide?
The IUPAC name of methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide (CID 172776895) is methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide.
What is the SMILES notation for methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide?
The canonical SMILES for methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide is Br.CCCCCCCC[N+](CC)(CC)CC.C[N+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Cl-].
What is the InChIKey of methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide?
The InChIKey is NSJZUZGKDVKPKF-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H18N.C14H32N.2BrH.ClH/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;;;/h2-16H,1H3;5-14H2,1-4H3;3*1H/q2*+1;;;/p-2.
What are the key properties of methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide?
methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide has a molecular weight of 671.05 g/mol, XLogP of 4.10, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(triphenyl)azanium;triethyl(octyl)azanium;bromide;chloride;hydrobromide is sourced from PubChem (CID 172776895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).