14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene

C35H31N7O+2 — CID 123585980

About 14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene

14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene (PubChem CID 123585980) has the molecular formula C35H31N7O+2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
• PubChem CID: 123585980
• Molecular Formula: C35H31N7O+2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.26
• IUPAC Name: 14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
• SMILES: CCC1(CC)C(C2c3ccc4oc5ccccc5c4c3-c3cnc4cccnc4[n+]32)C[n+]2ccccc2-c2nc(C)nn21
• InChI: InChI=1S/C35H31N7O/c1-4-35(5-2)24(20-40-18-9-8-13-26(40)34-38-21(3)39-42(34)35)32-23-15-16-29-31(22-11-6-7-14-28(22)43-29)30(23)27-19-37-25-12-10-17-36-33(25)41(27)32/h6-19,24,32H,4-5,20H2,1-3H3/q+2
• InChIKey: XMFIUBZSGLDUBD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 77.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

The IUPAC name of 14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene (CID 123585980) is 14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene.

What is the SMILES notation for 14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

The canonical SMILES for 14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene is CCC1(CC)C(C2c3ccc4oc5ccccc5c4c3-c3cnc4cccnc4[n+]32)C[n+]2ccccc2-c2nc(C)nn21.

What is the InChIKey of 14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

The InChIKey is XMFIUBZSGLDUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N7O/c1-4-35(5-2)24(20-40-18-9-8-13-26(40)34-38-21(3)39-42(34)35)32-23-15-16-29-31(22-11-6-7-14-28(22)43-29)30(23)27-19-37-25-12-10-17-36-33(25)41(27)32/h6-19,24,32H,4-5,20H2,1-3H3/q+2.

What are the key properties of 14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene has a molecular weight of 565.68 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene is sourced from PubChem (CID 123585980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).