3,24-dimethyl-10-(2-methylpropyl)-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

C35H30NS+ — CID 168732671

About 3,24-dimethyl-10-(2-methylpropyl)-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-10-(2-methylpropyl)-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 168732671) has the molecular formula C35H30NS+ and a molecular weight of 496.70 g/mol. Its IUPAC name is 3,24-dimethyl-10-(2-methylpropyl)-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-10-(2-methylpropyl)-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: 168732671
• Molecular Formula: C35H30NS+
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.21
• IUPAC Name: 3,24-dimethyl-10-(2-methylpropyl)-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(c(CC(C)C)c3ccccc13)Sc1cc3cccc(-c4ccccc4)c3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C35H30NS/c1-21(2)19-29-27-15-9-8-14-25(27)22(3)31-34-33-28(17-18-36(34)4)32-24(20-30(33)37-35(29)31)13-10-16-26(32)23-11-6-5-7-12-23/h5-18,20-21H,19H2,1-4H3/q+1
• InChIKey: SLIVSNSOSJOMBI-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.70
LogP ≤ 5	9.28
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-10-(2-methylpropyl)-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-10-(2-methylpropyl)-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 168732671) is 3,24-dimethyl-10-(2-methylpropyl)-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-10-(2-methylpropyl)-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-10-(2-methylpropyl)-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(c(CC(C)C)c3ccccc13)Sc1cc3cccc(-c4ccccc4)c3c3cc[n+](C)c-2c13.

What is the InChIKey of 3,24-dimethyl-10-(2-methylpropyl)-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 SLIVSNSOSJOMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30NS/c1-21(2)19-29-27-15-9-8-14-25(27)22(3)31-34-33-28(17-18-36(34)4)32-24(20-30(33)37-35(29)31)13-10-16-26(32)23-11-6-5-7-12-23/h5-18,20-21H,19H2,1-4H3/q+1.

What are the key properties of 3,24-dimethyl-10-(2-methylpropyl)-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-10-(2-methylpropyl)-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 496.70 g/mol, XLogP of 9.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,24-dimethyl-10-(2-methylpropyl)-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 168732671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).