3,24-dimethyl-10-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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

C₃₃H₃₁F₃NS+ — CID 168732369

About 3,24-dimethyl-10-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 168732369) has the molecular formula C₃₃H₃₁F₃NS+ and a molecular weight of 530.68 g/mol. Its IUPAC name is 3,24-dimethyl-10-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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: 168732369
• Molecular Formula: C₃₃H₃₁F₃NS+
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.21
• IUPAC Name: 3,24-dimethyl-10-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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(C(C)C)c3ccccc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C33H31F3NS/c1-18(2)26-23-13-8-7-12-22(23)19(3)27-30-29-24(14-15-37(30)6)28-20(16-25(29)38-31(26)27)10-9-11-21(28)17-32(4,5)33(34,35)36/h7-16,18H,17H2,1-6H3/q+1
• InChIKey: IPFBLXGZSDPYOX-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	9.67
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-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 168732369) is 3,24-dimethyl-10-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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(C(C)C)c3ccccc13)Sc1cc3cccc(CC(C)(C)C(F)(F)F)c3c3cc[n+](C)c-2c13.

What is the InChIKey of 3,24-dimethyl-10-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 IPFBLXGZSDPYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3NS/c1-18(2)26-23-13-8-7-12-22(23)19(3)27-30-29-24(14-15-37(30)6)28-20(16-25(29)38-31(26)27)10-9-11-21(28)17-32(4,5)33(34,35)36/h7-16,18H,17H2,1-6H3/q+1.

What are the key properties of 3,24-dimethyl-10-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 530.68 g/mol, XLogP of 9.67, 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-propan-2-yl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-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 168732369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168732369 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.