8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene

C42H43N5O+2 — CID 123321832

About 8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene

8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene (PubChem CID 123321832) has the molecular formula C42H43N5O+2 and a molecular weight of 633.84 g/mol. Its IUPAC name is 8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
• PubChem CID: 123321832
• Molecular Formula: C42H43N5O+2
• Molecular Weight: 633.84 g/mol
• Exact Mass: 633.35
• IUPAC Name: 8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
• SMILES: CCCCc1cccc2oc3c4c(ccc3c12)C(C)(C1(CC)[n+]2ccccc2-c2nc(C)nn2C1(C)CC)[n+]1c-4ccc2ccccc21
• InChI: InChI=1S/C42H43N5O/c1-7-10-16-29-18-15-21-35-36(29)30-23-24-31-37(38(30)48-35)33-25-22-28-17-11-12-19-32(28)46(33)41(31,6)42(9-3)40(5,8-2)47-39(43-27(4)44-47)34-20-13-14-26-45(34)42/h11-15,17-26H,7-10,16H2,1-6H3/q+2
• InChIKey: QYXKUPQPOGGCLR-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 51.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.84
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

The IUPAC name of 8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene (CID 123321832) is 8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene.

What is the SMILES notation for 8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

The canonical SMILES for 8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene is CCCCc1cccc2oc3c4c(ccc3c12)C(C)(C1(CC)[n+]2ccccc2-c2nc(C)nn2C1(C)CC)[n+]1c-4ccc2ccccc21.

What is the InChIKey of 8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

The InChIKey is QYXKUPQPOGGCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N5O/c1-7-10-16-29-18-15-21-35-36(29)30-23-24-31-37(38(30)48-35)33-25-22-28-17-11-12-19-32(28)46(33)41(31,6)42(9-3)40(5,8-2)47-39(43-27(4)44-47)34-20-13-14-26-45(34)42/h11-15,17-26H,7-10,16H2,1-6H3/q+2.

What are the key properties of 8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene has a molecular weight of 633.84 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-butyl-14-(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-14-methyl-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 123321832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).