1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium

C22H27N2+ — CID 169055457

IUPAC1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium
SMILESCc1cc(C)c(C)c(-c2ncc3c(CC(C)C)cccc3[n+]2C)c1
InChIInChI=1S/C22H27N2/c1-14(2)10-18-8-7-9-21-20(18)13-23-22(24(21)6)19-12-15(3)11-16(4)17(19)5/h7-9,11-14H,10H2,1-6H3/q+1
InChIKeyRSBZJBQOTRIACY-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.85
Rot. Bonds3

About 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium

1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium (PubChem CID 169055457) has the molecular formula C22H27N2+ and a molecular weight of 319.47 g/mol. Its IUPAC name is 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium.

Molecular Properties

Compound Name1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium
PubChem CID169055457
Molecular FormulaC22H27N2+
Molecular Weight319.47 g/mol
Exact Mass319.22
IUPAC Name1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium
SMILESCc1cc(C)c(C)c(-c2ncc3c(CC(C)C)cccc3[n+]2C)c1
InChIInChI=1S/C22H27N2/c1-14(2)10-18-8-7-9-21-20(18)13-23-22(24(21)6)19-12-15(3)11-16(4)17(19)5/h7-9,11-14H,10H2,1-6H3/q+1
InChIKeyRSBZJBQOTRIACY-UHFFFAOYSA-N
XLogP4.85
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.85
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

1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium
CID 169055601
1-methyl-7-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)pyrido[2,3-b]pyrazin-1-ium
CID 123976540
1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium)
CID 159416802
3,15,19,20-tetramethyl-8-(2-methylpropyl)-12-oxa-3-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 166054159
4-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-4-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 158470585
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
2,6-dimethyl-8-[4-methyl-5-(2-methylpropyl)isoquinolin-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 169055476
1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium
CID 159022015
3,19,23,24-tetramethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2(15),3,5,7,9,11,13,17,19,21(25),22-dodecaene
CID 166053576
5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166054780
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
5-cyclopentyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;7-cyclopentyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;5-cyclopentyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5,7-bis(2-methylpropyl)quinolin-1-ium;6-fluoro-1-methyl-5,7-bis(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 159924826

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium?
The IUPAC name of 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium (CID 169055457) is 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium.
What is the SMILES notation for 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium?
The canonical SMILES for 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium is Cc1cc(C)c(C)c(-c2ncc3c(CC(C)C)cccc3[n+]2C)c1.
What is the InChIKey of 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium?
The InChIKey is RSBZJBQOTRIACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2/c1-14(2)10-18-8-7-9-21-20(18)13-23-22(24(21)6)19-12-15(3)11-16(4)17(19)5/h7-9,11-14H,10H2,1-6H3/q+1.
What are the key properties of 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium?
1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium has a molecular weight of 319.47 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium is sourced from PubChem (CID 169055457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).