8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride

C33H38Cl4N6O2 — CID 110173203

About 8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride

8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride (PubChem CID 110173203) has the molecular formula C33H38Cl4N6O2 and a molecular weight of 692.52 g/mol. Its IUPAC name is 8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride.

Molecular Properties

• Compound Name: 8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
• PubChem CID: 110173203
• Molecular Formula: C33H38Cl4N6O2
• Molecular Weight: 692.52 g/mol
• Exact Mass: 690.18
• IUPAC Name: 8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
• SMILES: CCc1nc(C)c2c(=O)n(CCC[NH+]3CC[NH+](C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)c3ccc(OC)nc3n12.[Cl-].[Cl-]
• InChI: InChI=1S/C33H36Cl2N6O2.2ClH/c1-4-28-36-22(2)30-33(42)40(27-14-15-29(43-3)37-32(27)41(28)30)17-5-16-38-18-20-39(21-19-38)31(23-6-10-25(34)11-7-23)24-8-12-26(35)13-9-24;;/h6-15,31H,4-5,16-21H2,1-3H3;2*1H
• InChIKey: MOFHXNLEJMBXKS-UHFFFAOYSA-N
• XLogP: -2.80
• TPSA: 70.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.52
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride?

The IUPAC name of 8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride (CID 110173203) is 8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride.

What is the SMILES notation for 8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride?

The canonical SMILES for 8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride is CCc1nc(C)c2c(=O)n(CCC[NH+]3CC[NH+](C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)c3ccc(OC)nc3n12.[Cl-].[Cl-].

What is the InChIKey of 8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride?

The InChIKey is MOFHXNLEJMBXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N6O2.2ClH/c1-4-28-36-22(2)30-33(42)40(27-14-15-29(43-3)37-32(27)41(28)30)17-5-16-38-18-20-39(21-19-38)31(23-6-10-25(34)11-7-23)24-8-12-26(35)13-9-24;;/h6-15,31H,4-5,16-21H2,1-3H3;2*1H.

What are the key properties of 8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride?

8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride has a molecular weight of 692.52 g/mol, XLogP of -2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride is sourced from PubChem (CID 110173203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).