3,24-dimethyl-10,19-bis(2-methylpropyl)-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

C33H34NS+ — CID 168732845

About 3,24-dimethyl-10,19-bis(2-methylpropyl)-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-10,19-bis(2-methylpropyl)-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 168732845) has the molecular formula C33H34NS+ and a molecular weight of 476.71 g/mol. Its IUPAC name is 3,24-dimethyl-10,19-bis(2-methylpropyl)-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-10,19-bis(2-methylpropyl)-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: 168732845
• Molecular Formula: C33H34NS+
• Molecular Weight: 476.71 g/mol
• Exact Mass: 476.24
• IUPAC Name: 3,24-dimethyl-10,19-bis(2-methylpropyl)-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(CC(C)C)c3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C33H34NS/c1-19(2)16-22-10-9-11-23-18-28-31-26(30(22)23)14-15-34(6)32(31)29-21(5)24-12-7-8-13-25(24)27(17-20(3)4)33(29)35-28/h7-15,18-20H,16-17H2,1-6H3/q+1
• InChIKey: DJQGYFVYMONXFB-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.71
LogP ≤ 5	8.81
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-10,19-bis(2-methylpropyl)-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-10,19-bis(2-methylpropyl)-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 168732845) is 3,24-dimethyl-10,19-bis(2-methylpropyl)-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-10,19-bis(2-methylpropyl)-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-10,19-bis(2-methylpropyl)-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(CC(C)C)c3c3cc[n+](C)c-2c13.

What is the InChIKey of 3,24-dimethyl-10,19-bis(2-methylpropyl)-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 DJQGYFVYMONXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34NS/c1-19(2)16-22-10-9-11-23-18-28-31-26(30(22)23)14-15-34(6)32(31)29-21(5)24-12-7-8-13-25(24)27(17-20(3)4)33(29)35-28/h7-15,18-20H,16-17H2,1-6H3/q+1.

What are the key properties of 3,24-dimethyl-10,19-bis(2-methylpropyl)-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-10,19-bis(2-methylpropyl)-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 476.71 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,24-dimethyl-10,19-bis(2-methylpropyl)-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 168732845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).