trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium

C20H24N3OS+ — CID 1283471

IUPACtrimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium
SMILESCc1ccc(-n2c(SCC[N+](C)(C)C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C20H24N3OS/c1-15-9-11-16(12-10-15)22-19(24)17-7-5-6-8-18(17)21-20(22)25-14-13-23(2,3)4/h5-12H,13-14H2,1-4H3/q+1
InChIKeyBRBSYZIUHJVNFM-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.49
Rot. Bonds5

About trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium

trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium (PubChem CID 1283471) has the molecular formula C20H24N3OS+ and a molecular weight of 354.50 g/mol. Its IUPAC name is trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium
PubChem CID1283471
Molecular FormulaC20H24N3OS+
Molecular Weight354.50 g/mol
Exact Mass354.16
IUPAC Nametrimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium
SMILESCc1ccc(-n2c(SCC[N+](C)(C)C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C20H24N3OS/c1-15-9-11-16(12-10-15)22-19(24)17-7-5-6-8-18(17)21-20(22)25-14-13-23(2,3)4/h5-12H,13-14H2,1-4H3/q+1
InChIKeyBRBSYZIUHJVNFM-UHFFFAOYSA-N
XLogP3.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989
2-[2-(2-methylphenoxy)ethylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 16532214
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503
2-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 1418230
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
trimethyl-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl]azanium
CID 27432
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491410

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium?
The IUPAC name of trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium (CID 1283471) is trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium.
What is the SMILES notation for trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium?
The canonical SMILES for trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium is Cc1ccc(-n2c(SCC[N+](C)(C)C)nc3ccccc3c2=O)cc1.
What is the InChIKey of trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium?
The InChIKey is BRBSYZIUHJVNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N3OS/c1-15-9-11-16(12-10-15)22-19(24)17-7-5-6-8-18(17)21-20(22)25-14-13-23(2,3)4/h5-12H,13-14H2,1-4H3/q+1.
What are the key properties of trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium?
trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium has a molecular weight of 354.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium is sourced from PubChem (CID 1283471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).