14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene

C18H22BrClN5+ — CID 123976957

IUPAC14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene
SMILESCC1CC=C(N2CCNCC2)c2nn(C)c[n+]2-c2c1ccc(Br)c2Cl
InChIInChI=1S/C18H22BrClN5/c1-12-3-6-15(24-9-7-21-8-10-24)18-22-23(2)11-25(18)17-13(12)4-5-14(19)16(17)20/h4-6,11-12,21H,3,7-10H2,1-2H3/q+1
InChIKeyIZXQCTJFUBAQFR-UHFFFAOYSA-N
MW423.77 g/mol
LogP2.87
Rot. Bonds1

About 14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene

14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene (PubChem CID 123976957) has the molecular formula C18H22BrClN5+ and a molecular weight of 423.77 g/mol. Its IUPAC name is 14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene.

Molecular Properties

Compound Name14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene
PubChem CID123976957
Molecular FormulaC18H22BrClN5+
Molecular Weight423.77 g/mol
Exact Mass422.07
IUPAC Name14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene
SMILESCC1CC=C(N2CCNCC2)c2nn(C)c[n+]2-c2c1ccc(Br)c2Cl
InChIInChI=1S/C18H22BrClN5/c1-12-3-6-15(24-9-7-21-8-10-24)18-22-23(2)11-25(18)17-13(12)4-5-14(19)16(17)20/h4-6,11-12,21H,3,7-10H2,1-2H3/q+1
InChIKeyIZXQCTJFUBAQFR-UHFFFAOYSA-N
XLogP2.87
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.77
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene with MolForge

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Related Compounds

15-chloro-3-ethyl-5,11-dimethyl-8-piperazin-1-yl-6-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,8,13,15-hexaene
CID 123338850
1-(4-bromo-2,3-dichlorophenyl)-2-methylpiperazine
CID 107794385
4,6-dichloro-14-ethyl-8-methyl-11-piperazin-1-yl-1,15-diazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene
CID 123855480
1-(2-bromo-3-chlorophenyl)piperazine
CID 83744852
6-bromo-3-chloro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171299916
5-(2-chloro-4-piperazin-1-ylphenyl)imidazolidine-2,4-dione
CID 70596470
1-(4-bromo-3-chlorophenyl)-2-methylpiperazine
CID 107617353
1-(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)piperazine
CID 143188882
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
1-(4-bromo-3-methylphenyl)piperazine;hydrochloride
CID 21071017
1-[(2-bromo-3-chloro-6-fluorophenyl)methyl]piperazine
CID 117492571
6-amino-5-(2,3-dichlorophenyl)sulfanyl-3-methyl-2-piperazin-1-ylpyrimidin-4-one
CID 166465088

Frequently Asked Questions

What is the IUPAC name of 14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene?
The IUPAC name of 14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene (CID 123976957) is 14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene.
What is the SMILES notation for 14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene?
The canonical SMILES for 14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene is CC1CC=C(N2CCNCC2)c2nn(C)c[n+]2-c2c1ccc(Br)c2Cl.
What is the InChIKey of 14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene?
The InChIKey is IZXQCTJFUBAQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrClN5/c1-12-3-6-15(24-9-7-21-8-10-24)18-22-23(2)11-25(18)17-13(12)4-5-14(19)16(17)20/h4-6,11-12,21H,3,7-10H2,1-2H3/q+1.
What are the key properties of 14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene?
14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene has a molecular weight of 423.77 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-15-chloro-4,10-dimethyl-7-piperazin-1-yl-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene is sourced from PubChem (CID 123976957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).