13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C32H31Cl3N4O2 — CID 157294621

IUPAC13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILES[O-][n+]1cccc2c1C(Cl)c1ccc(Cl)cc1CC2.[O-][n+]1cccc2c1C(N1CCNCC1)c1ccc(Cl)cc1CC2
InChIInChI=1S/C18H20ClN3O.C14H11Cl2NO/c19-15-5-6-16-14(12-15)4-3-13-2-1-9-22(23)17(13)18(16)21-10-7-20-8-11-21;15-11-5-6-12-10(8-11)4-3-9-2-1-7-17(18)14(9)13(12)16/h1-2,5-6,9,12,18,20H,3-4,7-8,10-11H2;1-2,5-8,13H,3-4H2
InChIKeyBBEYISPNSCRGOL-UHFFFAOYSA-N
MW609.99 g/mol
LogP5.47
Rot. Bonds1

About 13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 157294621) has the molecular formula C32H31Cl3N4O2 and a molecular weight of 609.99 g/mol. Its IUPAC name is 13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID157294621
Molecular FormulaC32H31Cl3N4O2
Molecular Weight609.99 g/mol
Exact Mass608.15
IUPAC Name13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILES[O-][n+]1cccc2c1C(Cl)c1ccc(Cl)cc1CC2.[O-][n+]1cccc2c1C(N1CCNCC1)c1ccc(Cl)cc1CC2
InChIInChI=1S/C18H20ClN3O.C14H11Cl2NO/c19-15-5-6-16-14(12-15)4-3-13-2-1-9-22(23)17(13)18(16)21-10-7-20-8-11-21;15-11-5-6-12-10(8-11)4-3-9-2-1-7-17(18)14(9)13(12)16/h1-2,5-6,9,12,18,20H,3-4,7-8,10-11H2;1-2,5-8,13H,3-4H2
InChIKeyBBEYISPNSCRGOL-UHFFFAOYSA-N
XLogP5.47
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.99
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 157294621) is 13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is [O-][n+]1cccc2c1C(Cl)c1ccc(Cl)cc1CC2.[O-][n+]1cccc2c1C(N1CCNCC1)c1ccc(Cl)cc1CC2.
What is the InChIKey of 13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is BBEYISPNSCRGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O.C14H11Cl2NO/c19-15-5-6-16-14(12-15)4-3-13-2-1-9-22(23)17(13)18(16)21-10-7-20-8-11-21;15-11-5-6-12-10(8-11)4-3-9-2-1-7-17(18)14(9)13(12)16/h1-2,5-6,9,12,18,20H,3-4,7-8,10-11H2;1-2,5-8,13H,3-4H2.
What are the key properties of 13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 609.99 g/mol, XLogP of 5.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-4-oxido-2-piperazin-1-yl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;2,13-dichloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 157294621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).