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

C28H38Cl2N6O2 — CID 110173130

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

3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride (PubChem CID 110173130) has the molecular formula C28H38Cl2N6O2 and a molecular weight of 561.56 g/mol. Its IUPAC name is 3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-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: 3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
• PubChem CID: 110173130
• Molecular Formula: C28H38Cl2N6O2
• Molecular Weight: 561.56 g/mol
• Exact Mass: 560.24
• IUPAC Name: 3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-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(C)c4ccccc4)CC3)c3ccc(OC)nc3n12.[Cl-].[Cl-]
• InChI: InChI=1S/C28H36N6O2.2ClH/c1-5-24-29-20(2)26-28(35)33(23-12-13-25(36-4)30-27(23)34(24)26)15-9-14-31-16-18-32(19-17-31)21(3)22-10-7-6-8-11-22;;/h6-8,10-13,21H,5,9,14-19H2,1-4H3;2*1H
• InChIKey: DSLUZTYEUQWGHX-UHFFFAOYSA-N
• XLogP: -5.13
• TPSA: 70.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	-5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-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 3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride (CID 110173130) is 3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-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 3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-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 3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-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(C)c4ccccc4)CC3)c3ccc(OC)nc3n12.[Cl-].[Cl-].

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

The InChIKey is DSLUZTYEUQWGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2.2ClH/c1-5-24-29-20(2)26-28(35)33(23-12-13-25(36-4)30-27(23)34(24)26)15-9-14-31-16-18-32(19-17-31)21(3)22-10-7-6-8-11-22;;/h6-8,10-13,21H,5,9,14-19H2,1-4H3;2*1H.

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

3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-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 561.56 g/mol, XLogP of -5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-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 110173130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).