4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one

C16H14ClN4O+ — CID 10448319

IUPAC4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one
SMILESCn1c2ccccc2n2c(=O)c3ccc[n+](CCCl)c3nc12
InChIInChI=1S/C16H14ClN4O/c1-19-12-6-2-3-7-13(12)21-15(22)11-5-4-9-20(10-8-17)14(11)18-16(19)21/h2-7,9H,8,10H2,1H3/q+1
InChIKeyQTBZHBJZWYIISW-UHFFFAOYSA-N
MW313.77 g/mol
LogP1.87
Rot. Bonds2

About 4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one

4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one (PubChem CID 10448319) has the molecular formula C16H14ClN4O+ and a molecular weight of 313.77 g/mol. Its IUPAC name is 4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one.

Molecular Properties

Compound Name4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one
PubChem CID10448319
Molecular FormulaC16H14ClN4O+
Molecular Weight313.77 g/mol
Exact Mass313.09
IUPAC Name4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one
SMILESCn1c2ccccc2n2c(=O)c3ccc[n+](CCCl)c3nc12
InChIInChI=1S/C16H14ClN4O/c1-19-12-6-2-3-7-13(12)21-15(22)11-5-4-9-20(10-8-17)14(11)18-16(19)21/h2-7,9H,8,10H2,1H3/q+1
InChIKeyQTBZHBJZWYIISW-UHFFFAOYSA-N
XLogP1.87
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one?
The IUPAC name of 4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one (CID 10448319) is 4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one.
What is the SMILES notation for 4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one?
The canonical SMILES for 4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one is Cn1c2ccccc2n2c(=O)c3ccc[n+](CCCl)c3nc12.
What is the InChIKey of 4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one?
The InChIKey is QTBZHBJZWYIISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN4O/c1-19-12-6-2-3-7-13(12)21-15(22)11-5-4-9-20(10-8-17)14(11)18-16(19)21/h2-7,9H,8,10H2,1H3/q+1.
What are the key properties of 4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one?
4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one has a molecular weight of 313.77 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-17-methyl-2,10,17-triaza-4-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one is sourced from PubChem (CID 10448319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).