3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione

C41H28N10O7+2 — CID 123749626

About 3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione

3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione (PubChem CID 123749626) has the molecular formula C41H28N10O7+2 and a molecular weight of 772.74 g/mol. Its IUPAC name is 3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione.

Molecular Properties

• Compound Name: 3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione
• PubChem CID: 123749626
• Molecular Formula: C41H28N10O7+2
• Molecular Weight: 772.74 g/mol
• Exact Mass: 772.21
• IUPAC Name: 3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione
• SMILES: Cc1ccccc1-c1cn2c3c(=O)[nH]c(=O)n(C)c3[n+]3c2n1-c1cccc(Oc2cccc(-c4cn5c6c(=O)[nH]c(=O)n(C)c6[n+]6c5n4-c4ccccc4O6)c2)c1O3
• InChI: InChI=1S/C41H26N10O7/c1-21-10-4-5-13-24(21)28-20-47-32-35(53)43-39(55)45(3)37(32)51-41(47)49(28)26-15-9-17-30(33(26)58-51)56-23-12-8-11-22(18-23)27-19-46-31-34(52)42-38(54)44(2)36(31)50-40(46)48(27)25-14-6-7-16-29(25)57-50/h4-20H,1-3H3/p+2
• InChIKey: BGECLABHBBZLLC-UHFFFAOYSA-P
• XLogP: 3.17
• TPSA: 163.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.74
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione?

The IUPAC name of 3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione (CID 123749626) is 3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione.

What is the SMILES notation for 3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione?

The canonical SMILES for 3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione is Cc1ccccc1-c1cn2c3c(=O)[nH]c(=O)n(C)c3[n+]3c2n1-c1cccc(Oc2cccc(-c4cn5c6c(=O)[nH]c(=O)n(C)c6[n+]6c5n4-c4ccccc4O6)c2)c1O3.

What is the InChIKey of 3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione?

The InChIKey is BGECLABHBBZLLC-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H26N10O7/c1-21-10-4-5-13-24(21)28-20-47-32-35(53)43-39(55)45(3)37(32)51-41(47)49(28)26-15-9-17-30(33(26)58-51)56-23-12-8-11-22(18-23)27-19-46-31-34(52)42-38(54)44(2)36(31)50-40(46)48(27)25-14-6-7-16-29(25)57-50/h4-20H,1-3H3/p+2.

What are the key properties of 3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione?

3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione has a molecular weight of 772.74 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-16-[3-(3-methyl-4,6-dioxo-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12,14,16-hexaen-10-yl)phenoxy]-10-(2-methylphenyl)-18-oxa-3,5,8,11-tetraza-1-azoniapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-1(19),2(7),9,12(17),13,15-hexaene-4,6-dione is sourced from PubChem (CID 123749626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).