12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one

C21H21Cl2N4O+ — CID 110181289

IUPAC12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one
SMILESCN(C)CCC1CC2=[N+](C1=O)c1ccc(Cl)nc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C21H21Cl2N4O/c1-26(2)10-9-13-11-14-12-24-19(15-5-3-4-6-16(15)22)20-17(27(14)21(13)28)7-8-18(23)25-20/h3-8,13H,9-12H2,1-2H3/q+1
InChIKeyMORDMKJJBPFNFS-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.82
Rot. Bonds4

About 12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one

12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one (PubChem CID 110181289) has the molecular formula C21H21Cl2N4O+ and a molecular weight of 416.33 g/mol. Its IUPAC name is 12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one.

Molecular Properties

Compound Name12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one
PubChem CID110181289
Molecular FormulaC21H21Cl2N4O+
Molecular Weight416.33 g/mol
Exact Mass415.11
IUPAC Name12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one
SMILESCN(C)CCC1CC2=[N+](C1=O)c1ccc(Cl)nc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C21H21Cl2N4O/c1-26(2)10-9-13-11-14-12-24-19(15-5-3-4-6-16(15)22)20-17(27(14)21(13)28)7-8-18(23)25-20/h3-8,13H,9-12H2,1-2H3/q+1
InChIKeyMORDMKJJBPFNFS-UHFFFAOYSA-N
XLogP3.82
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 110181250
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CID 110181173
7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-pyrido[3,2-e][1,4]diazepine
CID 110181326
7-chloro-5-(2-chlorophenyl)-1-prop-2-ynyl-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110181149
5-(2-chlorophenyl)-7-(dimethylamino)-1-prop-2-enyl-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110181032
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110181061
3-anilino-7-chloro-5-(2-chlorophenyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one
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7-chloro-5-(2-chlorophenyl)-3-methoxy-1-methyl-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110180900
2-[7-chloro-5-(2-chlorophenyl)-4-oxido-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-4-ium-1-yl]acetonitrile
CID 110181128
[1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate
CID 110180622
2-chloro-6-(2-chlorophenyl)-8-methyl-1,4-dihydropteridin-7-one
CID 70165154
2-[1-(3-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21154554

Frequently Asked Questions

What is the IUPAC name of 12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one?
The IUPAC name of 12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one (CID 110181289) is 12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one.
What is the SMILES notation for 12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one?
The canonical SMILES for 12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one is CN(C)CCC1CC2=[N+](C1=O)c1ccc(Cl)nc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one?
The InChIKey is MORDMKJJBPFNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N4O/c1-26(2)10-9-13-11-14-12-24-19(15-5-3-4-6-16(15)22)20-17(27(14)21(13)28)7-8-18(23)25-20/h3-8,13H,9-12H2,1-2H3/q+1.
What are the key properties of 12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one?
12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one has a molecular weight of 416.33 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-9-(2-chlorophenyl)-4-[2-(dimethylamino)ethyl]-8,11-diaza-2-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),8,11,13-pentaen-3-one is sourced from PubChem (CID 110181289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).