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

C31H36Cl2N6O2 — CID 110173171

About 8-[3-(4-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-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-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride (PubChem CID 110173171) has the molecular formula C31H36Cl2N6O2 and a molecular weight of 595.58 g/mol. Its IUPAC name is 8-[3-(4-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-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-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
• PubChem CID: 110173171
• Molecular Formula: C31H36Cl2N6O2
• Molecular Weight: 595.58 g/mol
• Exact Mass: 594.23
• IUPAC Name: 8-[3-(4-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
• SMILES: COc1ccc2c(n1)n1c(C)ncc1c(=O)n2CCC[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C31H34N6O2.2ClH/c1-23-32-22-27-31(38)36(26-14-15-28(39-2)33-30(26)37(23)27)17-9-16-34-18-20-35(21-19-34)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25;;/h3-8,10-15,22,29H,9,16-21H2,1-2H3;2*1H
• InChIKey: NGFZSRXOBJDKES-UHFFFAOYSA-N
• XLogP: -4.67
• TPSA: 70.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-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-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride (CID 110173171) is 8-[3-(4-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-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-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-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-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride is COc1ccc2c(n1)n1c(C)ncc1c(=O)n2CCC[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.[Cl-].[Cl-].

What is the InChIKey of 8-[3-(4-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-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 NGFZSRXOBJDKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2.2ClH/c1-23-32-22-27-31(38)36(26-14-15-28(39-2)33-30(26)37(23)27)17-9-16-34-18-20-35(21-19-34)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25;;/h3-8,10-15,22,29H,9,16-21H2,1-2H3;2*1H.

What are the key properties of 8-[3-(4-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-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-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-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 595.58 g/mol, XLogP of -4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(4-benzhydrylpiperazine-1,4-diium-1-yl)propyl]-12-methoxy-3-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 110173171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).