19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene

C44H44N4S+2 — CID 123602422

About 19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene

19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene (PubChem CID 123602422) has the molecular formula C44H44N4S+2 and a molecular weight of 660.93 g/mol. Its IUPAC name is 19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene.

Molecular Properties

• Compound Name: 19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
• PubChem CID: 123602422
• Molecular Formula: C44H44N4S+2
• Molecular Weight: 660.93 g/mol
• Exact Mass: 660.33
• IUPAC Name: 19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
• SMILES: CCCCc1ccc2c(c1)sc1cc3c(cc12)C(=CC1(CC)[n+]2ccccc2-c2cc(C)nn2C1(C)CC)[n+]1c-3cc(C)c2ccccc21
• InChI: InChI=1S/C44H44N4S/c1-7-10-15-30-19-20-32-35-25-33-34(26-42(35)49-41(32)24-30)38-22-28(4)31-16-11-12-17-36(31)47(38)40(33)27-44(9-3)43(6,8-2)48-39(23-29(5)45-48)37-18-13-14-21-46(37)44/h11-14,16-27H,7-10,15H2,1-6H3/q+2
• InChIKey: KDRUYQAIPGXSPV-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 25.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.93
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?

The IUPAC name of 19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene (CID 123602422) is 19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene.

What is the SMILES notation for 19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?

The canonical SMILES for 19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene is CCCCc1ccc2c(c1)sc1cc3c(cc12)C(=CC1(CC)[n+]2ccccc2-c2cc(C)nn2C1(C)CC)[n+]1c-3cc(C)c2ccccc21.

What is the InChIKey of 19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?

The InChIKey is KDRUYQAIPGXSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4S/c1-7-10-15-30-19-20-32-35-25-33-34(26-42(35)49-41(32)24-30)38-22-28(4)31-16-11-12-17-36(31)47(38)40(33)27-44(9-3)43(6,8-2)48-39(23-29(5)45-48)37-18-13-14-21-46(37)44/h11-14,16-27H,7-10,15H2,1-6H3/q+2.

What are the key properties of 19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?

19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene has a molecular weight of 660.93 g/mol, XLogP of 10.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-butyl-12-[(7,8-diethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methylidene]-4-methyl-22-thia-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene is sourced from PubChem (CID 123602422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).