4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium

C36H57N6+ — CID 170276585

IUPAC4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium
SMILESCC(C)(C)c1cnncc1C(C)(C)CCC(C)(C)c1c[n+](CC(C)(C)c2cncnc2C(C)(C)C)cnc1C(C)(C)C
InChIInChI=1S/C36H57N6/c1-31(2,3)25-19-40-41-20-26(25)34(10,11)16-17-35(12,13)28-21-42(24-39-30(28)33(7,8)9)22-36(14,15)27-18-37-23-38-29(27)32(4,5)6/h18-21,23-24H,16-17,22H2,1-15H3/q+1
InChIKeyJGBWADDCRHOZGO-UHFFFAOYSA-N
MW573.89 g/mol
LogP7.86
Rot. Bonds8

About 4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium

4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium (PubChem CID 170276585) has the molecular formula C36H57N6+ and a molecular weight of 573.89 g/mol. Its IUPAC name is 4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium
PubChem CID170276585
Molecular FormulaC36H57N6+
Molecular Weight573.89 g/mol
Exact Mass573.46
IUPAC Name4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium
SMILESCC(C)(C)c1cnncc1C(C)(C)CCC(C)(C)c1c[n+](CC(C)(C)c2cncnc2C(C)(C)C)cnc1C(C)(C)C
InChIInChI=1S/C36H57N6/c1-31(2,3)25-19-40-41-20-26(25)34(10,11)16-17-35(12,13)28-21-42(24-39-30(28)33(7,8)9)22-36(14,15)27-18-37-23-38-29(27)32(4,5)6/h18-21,23-24H,16-17,22H2,1-15H3/q+1
InChIKeyJGBWADDCRHOZGO-UHFFFAOYSA-N
XLogP7.86
TPSA68.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.89
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium 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 4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium?
The IUPAC name of 4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium (CID 170276585) is 4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium.
What is the SMILES notation for 4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium?
The canonical SMILES for 4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium is CC(C)(C)c1cnncc1C(C)(C)CCC(C)(C)c1c[n+](CC(C)(C)c2cncnc2C(C)(C)C)cnc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium?
The InChIKey is JGBWADDCRHOZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N6/c1-31(2,3)25-19-40-41-20-26(25)34(10,11)16-17-35(12,13)28-21-42(24-39-30(28)33(7,8)9)22-36(14,15)27-18-37-23-38-29(27)32(4,5)6/h18-21,23-24H,16-17,22H2,1-15H3/q+1.
What are the key properties of 4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium?
4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium has a molecular weight of 573.89 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[5-(5-tert-butylpyridazin-4-yl)-2,5-dimethylhexan-2-yl]-1-[2-(4-tert-butylpyrimidin-5-yl)-2-methylpropyl]pyrimidin-1-ium is sourced from PubChem (CID 170276585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).