8-butyl-14-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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

C46H50N4S+2 — CID 123887677

About 8-butyl-14-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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 123887677) has the molecular formula C46H50N4S+2 and a molecular weight of 691.00 g/mol. Its IUPAC name is 8-butyl-14-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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: 123887677
• Molecular Formula: C46H50N4S+2
• Molecular Weight: 691.00 g/mol
• Exact Mass: 690.37
• IUPAC Name: 8-butyl-14-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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: CCCCc1cccc2sc3c4c(ccc3c12)C(CC1(CC)[n+]2ccccc2-c2cc(C(C)(C)C)nn2C1(C)CC)[n+]1c-4ccc2ccccc21
• InChI: InChI=1S/C46H50N4S/c1-8-11-17-31-19-16-22-39-41(31)33-25-24-32-38(49-34-20-13-12-18-30(34)23-26-36(49)42(32)43(33)51-39)29-46(10-3)45(7,9-2)50-37(28-40(47-50)44(4,5)6)35-21-14-15-27-48(35)46/h12-16,18-28,38H,8-11,17,29H2,1-7H3/q+2
• InChIKey: HTYKAOTZDZAYPE-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 25.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.00
LogP ≤ 5	11.19
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 8-butyl-14-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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 123887677) is 8-butyl-14-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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 CCCCc1cccc2sc3c4c(ccc3c12)C(CC1(CC)[n+]2ccccc2-c2cc(C(C)(C)C)nn2C1(C)CC)[n+]1c-4ccc2ccccc21.

What is the InChIKey of 8-butyl-14-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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 HTYKAOTZDZAYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N4S/c1-8-11-17-31-19-16-22-39-41(31)33-25-24-32-38(49-34-20-13-12-18-30(34)23-26-36(49)42(32)43(33)51-39)29-46(10-3)45(7,9-2)50-37(28-40(47-50)44(4,5)6)35-21-14-15-27-48(35)46/h12-16,18-28,38H,8-11,17,29H2,1-7H3/q+2.

What are the key properties of 8-butyl-14-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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 691.00 g/mol, XLogP of 11.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-butyl-14-[(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-3-thia-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 123887677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).