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

C25H32Cl2N6O3 — CID 110173156

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

12-methoxy-8-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]-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 110173156) has the molecular formula C25H32Cl2N6O3 and a molecular weight of 535.48 g/mol. Its IUPAC name is 12-methoxy-8-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]-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: 12-methoxy-8-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]-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: 110173156
• Molecular Formula: C25H32Cl2N6O3
• Molecular Weight: 535.48 g/mol
• Exact Mass: 534.19
• IUPAC Name: 12-methoxy-8-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]-5-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)n1cnc(C)c1c(=O)n2CCC[NH+]1CC[NH+](c2ccccc2OC)CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C25H30N6O3.2ClH/c1-18-23-25(32)30(20-9-10-22(34-3)27-24(20)31(23)17-26-18)12-6-11-28-13-15-29(16-14-28)19-7-4-5-8-21(19)33-2;;/h4-5,7-10,17H,6,11-16H2,1-3H3;2*1H
• InChIKey: SIEDBHFGHOBLFP-UHFFFAOYSA-N
• XLogP: -6.12
• TPSA: 79.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	-6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-methoxy-8-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]-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 12-methoxy-8-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride (CID 110173156) is 12-methoxy-8-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]-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 12-methoxy-8-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]-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 12-methoxy-8-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]-5-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)n1cnc(C)c1c(=O)n2CCC[NH+]1CC[NH+](c2ccccc2OC)CC1.[Cl-].[Cl-].

What is the InChIKey of 12-methoxy-8-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]-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 SIEDBHFGHOBLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3.2ClH/c1-18-23-25(32)30(20-9-10-22(34-3)27-24(20)31(23)17-26-18)12-6-11-28-13-15-29(16-14-28)19-7-4-5-8-21(19)33-2;;/h4-5,7-10,17H,6,11-16H2,1-3H3;2*1H.

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

12-methoxy-8-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]-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 535.48 g/mol, XLogP of -6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-methoxy-8-[3-[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]propyl]-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 110173156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).