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

C36H47N2+ — CID 166054503

IUPAC4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(2-methylpropyl)quinazolin-3-ium
SMILESCc1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(-c2c3ccc(CC(C)C)cc3nc[n+]2C)c1C
InChIInChI=1S/C36H47N2/c1-21(2)14-27-12-13-30-34(16-27)37-20-38(11)36(30)33-19-29(15-25(9)26(33)10)35-31(23(5)6)17-28(22(3)4)18-32(35)24(7)8/h12-13,15-24H,14H2,1-11H3/q+1
InChIKeyDYVGDUALSQWULI-UHFFFAOYSA-N
MW507.79 g/mol
LogP9.58
Rot. Bonds7

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

4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(2-methylpropyl)quinazolin-3-ium (PubChem CID 166054503) has the molecular formula C36H47N2+ and a molecular weight of 507.79 g/mol. Its IUPAC name is 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(2-methylpropyl)quinazolin-3-ium.

Molecular Properties

Compound Name4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(2-methylpropyl)quinazolin-3-ium
PubChem CID166054503
Molecular FormulaC36H47N2+
Molecular Weight507.79 g/mol
Exact Mass507.37
IUPAC Name4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(2-methylpropyl)quinazolin-3-ium
SMILESCc1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(-c2c3ccc(CC(C)C)cc3nc[n+]2C)c1C
InChIInChI=1S/C36H47N2/c1-21(2)14-27-12-13-30-34(16-27)37-20-38(11)36(30)33-19-29(15-25(9)26(33)10)35-31(23(5)6)17-28(22(3)4)18-32(35)24(7)8/h12-13,15-24H,14H2,1-11H3/q+1
InChIKeyDYVGDUALSQWULI-UHFFFAOYSA-N
XLogP9.58
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.79
LogP ≤ 59.58
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-(4-propan-2-ylphenyl)quinazolin-3-ium
CID 166054807
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
4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-8-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-8-propan-2-ylquinazolin-3-ium
CID 158761466
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium
CID 166054842
10,11,14-trimethyl-5-(2-methylpropyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166029899
3-methyl-7-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-5-propan-2-yl-2-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-7-propan-2-yl-2-(2,3,5-trimethylphenyl)quinazolin-3-ium;3-methyl-2-(2,3,5-trimethylphenyl)quinazolin-3-ium
CID 159415389
3,10,20-trimethyl-15-(2-methylpropyl)-12-oxa-18-aza-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 164722862
2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 176592527
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638456
4-(2,5-dimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123191467
[1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tris(2-methylpropyl)silane
CID 155637578
3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592435

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-(2-methylpropyl)quinazolin-3-ium?
The IUPAC name of 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(2-methylpropyl)quinazolin-3-ium (CID 166054503) is 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(2-methylpropyl)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-(2-methylpropyl)quinazolin-3-ium?
The canonical SMILES for 4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(2-methylpropyl)quinazolin-3-ium is Cc1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(-c2c3ccc(CC(C)C)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-(2-methylpropyl)quinazolin-3-ium?
The InChIKey is DYVGDUALSQWULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N2/c1-21(2)14-27-12-13-30-34(16-27)37-20-38(11)36(30)33-19-29(15-25(9)26(33)10)35-31(23(5)6)17-28(22(3)4)18-32(35)24(7)8/h12-13,15-24H,14H2,1-11H3/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-(2-methylpropyl)quinazolin-3-ium?
4-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(2-methylpropyl)quinazolin-3-ium has a molecular weight of 507.79 g/mol, XLogP of 9.58, 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-(2-methylpropyl)quinazolin-3-ium is sourced from PubChem (CID 166054503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).