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

C82H96N8+4 — CID 159415389

IUPAC3-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
SMILESCc1cc(C)c(C)c(-c2nc3cc(C(C)C)ccc3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cc(CC(C)C)ccc3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cccc(C(C)C)c3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3ccccc3c[n+]2C)c1
InChIInChI=1S/C22H27N2.2C21H25N2.C18H19N2/c1-14(2)9-18-7-8-19-13-24(6)22(23-21(19)12-18)20-11-15(3)10-16(4)17(20)5;1-13(2)17-7-8-18-12-23(6)21(22-20(18)11-17)19-10-14(3)9-15(4)16(19)5;1-13(2)17-8-7-9-20-19(17)12-23(6)21(22-20)18-11-14(3)10-15(4)16(18)5;1-12-9-13(2)14(3)16(10-12)18-19-17-8-6-5-7-15(17)11-20(18)4/h7-8,10-14H,9H2,1-6H3;2*7-13H,1-6H3;5-11H,1-4H3/q4*+1
InChIKeyODSJLUZSLYFTMF-UHFFFAOYSA-N
MW1193.73 g/mol
LogP18.05
Rot. Bonds8

About 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

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 (PubChem CID 159415389) has the molecular formula C82H96N8+4 and a molecular weight of 1193.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159415389
Molecular FormulaC82H96N8+4
Molecular Weight1193.73 g/mol
Exact Mass1192.77
IUPAC Name3-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
SMILESCc1cc(C)c(C)c(-c2nc3cc(C(C)C)ccc3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cc(CC(C)C)ccc3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cccc(C(C)C)c3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3ccccc3c[n+]2C)c1
InChIInChI=1S/C22H27N2.2C21H25N2.C18H19N2/c1-14(2)9-18-7-8-19-13-24(6)22(23-21(19)12-18)20-11-15(3)10-16(4)17(20)5;1-13(2)17-7-8-18-12-23(6)21(22-20(18)11-17)19-10-14(3)9-15(4)16(19)5;1-13(2)17-8-7-9-20-19(17)12-23(6)21(22-20)18-11-14(3)10-15(4)16(18)5;1-12-9-13(2)14(3)16(10-12)18-19-17-8-6-5-7-15(17)11-20(18)4/h7-8,10-14H,9H2,1-6H3;2*7-13H,1-6H3;5-11H,1-4H3/q4*+1
InChIKeyODSJLUZSLYFTMF-UHFFFAOYSA-N
XLogP18.05
TPSA67.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.73
LogP ≤ 518.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 176592527
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-[2,3-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-3-methyl-7-(2-methylpropyl)quinazolin-3-ium
CID 166054503
3-methyl-2-(2-methylphenyl)quinazolin-3-ium
CID 123266247
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-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium;2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 158426235
3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592435
1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium
CID 169055601
1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium
CID 169055457
6-(2-deuteriopropan-2-yl)-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 162213630
2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 160920902
6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline
CID 147107503

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(C)c(-c2nc3cc(C(C)C)ccc3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cc(CC(C)C)ccc3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cccc(C(C)C)c3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3ccccc3c[n+]2C)c1.
What is the InChIKey of 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?
The InChIKey is ODSJLUZSLYFTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2.2C21H25N2.C18H19N2/c1-14(2)9-18-7-8-19-13-24(6)22(23-21(19)12-18)20-11-15(3)10-16(4)17(20)5;1-13(2)17-7-8-18-12-23(6)21(22-20(18)11-17)19-10-14(3)9-15(4)16(19)5;1-13(2)17-8-7-9-20-19(17)12-23(6)21(22-20)18-11-14(3)10-15(4)16(18)5;1-12-9-13(2)14(3)16(10-12)18-19-17-8-6-5-7-15(17)11-20(18)4/h7-8,10-14H,9H2,1-6H3;2*7-13H,1-6H3;5-11H,1-4H3/q4*+1.
What are the key properties of 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?
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 has a molecular weight of 1193.73 g/mol, XLogP of 18.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159415389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).