6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone

C54H50N12O8+2 — CID 162048197

About 6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone

6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone (PubChem CID 162048197) has the molecular formula C54H50N12O8+2 and a molecular weight of 995.07 g/mol. Its IUPAC name is 6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone.

Molecular Properties

• Compound Name: 6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone
• PubChem CID: 162048197
• Molecular Formula: C54H50N12O8+2
• Molecular Weight: 995.07 g/mol
• Exact Mass: 994.39
• IUPAC Name: 6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone
• SMILES: CN1CC(=O)c2ccc3c4c(ccc(c24)C(=O)C1n1cc[n+](C)c1)C(=O)N(CCCn1cc[n+](C)c1)C3=O.CN1CC(=O)c2ccc3c4c(ccc(c24)C(=O)C1n1ccnc1)C(=O)N(CCCn1ccnc1)C3=O
• InChI: InChI=1S/C28H28N6O4.C26H22N6O4/c1-29-11-13-32(16-29)9-4-10-34-27(37)20-7-5-18-22(35)15-31(3)26(33-14-12-30(2)17-33)25(36)19-6-8-21(28(34)38)24(20)23(18)19;1-29-13-20(33)16-3-5-18-22-19(26(36)32(25(18)35)10-2-9-30-11-7-27-14-30)6-4-17(21(16)22)23(34)24(29)31-12-8-28-15-31/h5-8,11-14,16-17,26H,4,9-10,15H2,1-3H3;3-8,11-12,14-15,24H,2,9-10,13H2,1H3/q+2
• InChIKey: UZBYUWIWBXMYFB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 202.78 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.07
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone?

The IUPAC name of 6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone (CID 162048197) is 6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone.

What is the SMILES notation for 6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone?

The canonical SMILES for 6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone is CN1CC(=O)c2ccc3c4c(ccc(c24)C(=O)C1n1cc[n+](C)c1)C(=O)N(CCCn1cc[n+](C)c1)C3=O.CN1CC(=O)c2ccc3c4c(ccc(c24)C(=O)C1n1ccnc1)C(=O)N(CCCn1ccnc1)C3=O.

What is the InChIKey of 6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone?

The InChIKey is UZBYUWIWBXMYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4.C26H22N6O4/c1-29-11-13-32(16-29)9-4-10-34-27(37)20-7-5-18-22(35)15-31(3)26(33-14-12-30(2)17-33)25(36)19-6-8-21(28(34)38)24(20)23(18)19;1-29-13-20(33)16-3-5-18-22-19(26(36)32(25(18)35)10-2-9-30-11-7-27-14-30)6-4-17(21(16)22)23(34)24(29)31-12-8-28-15-31/h5-8,11-14,16-17,26H,4,9-10,15H2,1-3H3;3-8,11-12,14-15,24H,2,9-10,13H2,1H3/q+2;.

What are the key properties of 6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone?

6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone has a molecular weight of 995.07 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imidazol-1-yl-15-(3-imidazol-1-ylpropyl)-7-methyl-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone;7-methyl-6-(3-methylimidazol-3-ium-1-yl)-15-[3-(3-methylimidazol-3-ium-1-yl)propyl]-7,15-diazatetracyclo[8.6.2.04,18.013,17]octadeca-1,3,10(18),11,13(17)-pentaene-5,9,14,16-tetrone is sourced from PubChem (CID 162048197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).