[3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium

C21H42N3+3 — CID 87111475

IUPAC[3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(C)c1cc([N+](C)(C)C(C)C)cc([N+](C)(C)C(C)C)c1
InChIInChI=1S/C21H42N3/c1-16(2)22(7,8)19-13-20(23(9,10)17(3)4)15-21(14-19)24(11,12)18(5)6/h13-18H,1-12H3/q+3
InChIKeyCIIQUNCEEILYQL-UHFFFAOYSA-N
MW336.59 g/mol
LogP4.61
Rot. Bonds6

About [3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium

[3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium (PubChem CID 87111475) has the molecular formula C21H42N3+3 and a molecular weight of 336.59 g/mol. Its IUPAC name is [3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium.

Molecular Properties

Compound Name[3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium
PubChem CID87111475
Molecular FormulaC21H42N3+3
Molecular Weight336.59 g/mol
Exact Mass336.34
IUPAC Name[3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(C)c1cc([N+](C)(C)C(C)C)cc([N+](C)(C)C(C)C)c1
InChIInChI=1S/C21H42N3/c1-16(2)22(7,8)19-13-20(23(9,10)17(3)4)15-21(14-19)24(11,12)18(5)6/h13-18H,1-12H3/q+3
InChIKeyCIIQUNCEEILYQL-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium 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 [3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium?
The IUPAC name of [3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium (CID 87111475) is [3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium.
What is the SMILES notation for [3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium?
The canonical SMILES for [3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium is CC(C)[N+](C)(C)c1cc([N+](C)(C)C(C)C)cc([N+](C)(C)C(C)C)c1.
What is the InChIKey of [3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium?
The InChIKey is CIIQUNCEEILYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N3/c1-16(2)22(7,8)19-13-20(23(9,10)17(3)4)15-21(14-19)24(11,12)18(5)6/h13-18H,1-12H3/q+3.
What are the key properties of [3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium?
[3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium has a molecular weight of 336.59 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[dimethyl(propan-2-yl)azaniumyl]phenyl]-dimethyl-propan-2-ylazanium is sourced from PubChem (CID 87111475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).