3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

C31H22NS+ — CID 168732553

About 3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (PubChem CID 168732553) has the molecular formula C31H22NS+ and a molecular weight of 440.59 g/mol. Its IUPAC name is 3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
• PubChem CID: 168732553
• Molecular Formula: C31H22NS+
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.15
• IUPAC Name: 3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
• SMILES: Cc1c2c(cc3ccccc13)Sc1cc3cccc(-c4ccccc4)c3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C31H22NS/c1-19-23-13-7-6-11-21(23)17-26-28(19)31-30-25(15-16-32(31)2)29-22(18-27(30)33-26)12-8-14-24(29)20-9-4-3-5-10-20/h3-18H,1-2H3/q+1
• InChIKey: ZFZONIRNLRBKNP-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The IUPAC name of 3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (CID 168732553) is 3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

What is the SMILES notation for 3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The canonical SMILES for 3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is Cc1c2c(cc3ccccc13)Sc1cc3cccc(-c4ccccc4)c3c3cc[n+](C)c-2c13.

What is the InChIKey of 3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The InChIKey is ZFZONIRNLRBKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22NS/c1-19-23-13-7-6-11-21(23)17-26-28(19)31-30-25(15-16-32(31)2)29-22(18-27(30)33-26)12-8-14-24(29)20-9-4-3-5-10-20/h3-18H,1-2H3/q+1.

What are the key properties of 3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene has a molecular weight of 440.59 g/mol, XLogP of 8.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,24-dimethyl-19-phenyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168732553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).