4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium

C41H49N2+ — CID 166054807

IUPAC4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium
SMILESCc1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(-c2c3ccc(-c4ccc(C(C)C)cc4)cc3nc[n+]2C)c1C
InChIInChI=1S/C41H49N2/c1-24(2)30-12-14-31(15-13-30)32-16-17-35-39(22-32)42-23-43(11)41(35)38-21-34(18-28(9)29(38)10)40-36(26(5)6)19-33(25(3)4)20-37(40)27(7)8/h12-27H,1-11H3/q+1
InChIKeyHQZAECMBJNUXEP-UHFFFAOYSA-N
MW569.86 g/mol
LogP11.17
Rot. Bonds7

About 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium

4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium (PubChem CID 166054807) has the molecular formula C41H49N2+ and a molecular weight of 569.86 g/mol. Its IUPAC name is 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium.

Molecular Properties

Compound Name4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium
PubChem CID166054807
Molecular FormulaC41H49N2+
Molecular Weight569.86 g/mol
Exact Mass569.39
IUPAC Name4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium
SMILESCc1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(-c2c3ccc(-c4ccc(C(C)C)cc4)cc3nc[n+]2C)c1C
InChIInChI=1S/C41H49N2/c1-24(2)30-12-14-31(15-13-30)32-16-17-35-39(22-32)42-23-43(11)41(35)38-21-34(18-28(9)29(38)10)40-36(26(5)6)19-33(25(3)4)20-37(40)27(7)8/h12-27H,1-11H3/q+1
InChIKeyHQZAECMBJNUXEP-UHFFFAOYSA-N
XLogP11.17
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.86
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(2-methylpropyl)quinazolin-3-ium
CID 166054503
4-(5-tert-butyl-2,3-dimethylphenyl)-3-methylquinazolin-3-ium;4-(5-cyclopentyl-2,3-dimethylphenyl)-3-methylquinazolin-3-ium;3,7-dimethyl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methylquinazolin-3-ium;3-methyl-7-(2-methylpropyl)-4-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)quinazolin-3-ium
CID 163556974
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium
CID 166054842
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
CID 166054849
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638456
4-(4-fluoro-2-methylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium
CID 123301612
4-(2,5-dimethylphenyl)-3,6-dimethylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3,7-dimethylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-8-propan-2-ylquinazolin-3-ium
CID 159508083
4-(2,5-dimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123191467
4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123933002
3,10,12,20-tetramethyl-15-propan-2-yl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722483
3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium
CID 158337815
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium?
The IUPAC name of 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium (CID 166054807) is 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium.
What is the SMILES notation for 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium?
The canonical SMILES for 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium is Cc1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(-c2c3ccc(-c4ccc(C(C)C)cc4)cc3nc[n+]2C)c1C.
What is the InChIKey of 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium?
The InChIKey is HQZAECMBJNUXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N2/c1-24(2)30-12-14-31(15-13-30)32-16-17-35-39(22-32)42-23-43(11)41(35)38-21-34(18-28(9)29(38)10)40-36(26(5)6)19-33(25(3)4)20-37(40)27(7)8/h12-27H,1-11H3/q+1.
What are the key properties of 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium?
4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium has a molecular weight of 569.86 g/mol, XLogP of 11.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(4-propan-2-ylphenyl)quinazolin-3-ium is sourced from PubChem (CID 166054807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).