22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

C36H40NS+ — CID 168732551

About 22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (PubChem CID 168732551) has the molecular formula C36H40NS+ and a molecular weight of 520.80 g/mol. Its IUPAC name is 22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
• PubChem CID: 168732551
• Molecular Formula: C36H40NS+
• Molecular Weight: 520.80 g/mol
• Exact Mass: 520.30
• IUPAC Name: 22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
• SMILES: [2H]c1c([2H])[n+](C)c2c3c(cc4cccc(CC(C)(C)C)c4c13)Sc1c-2c(C)c2cc(C)ccc2c1CC(C)(C)C
• InChI: InChI=1S/C36H40NS/c1-21-13-14-25-27(17-21)22(2)30-33-32-26(15-16-37(33)9)31-23(11-10-12-24(31)19-35(3,4)5)18-29(32)38-34(30)28(25)20-36(6,7)8/h10-18H,19-20H2,1-9H3/q+1/i15D,16D
• InChIKey: BRKQUAUCMIFIDL-RAHXUVGXSA-N
• XLogP: 9.90
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.80
LogP ≤ 5	9.90
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 22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The IUPAC name of 22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (CID 168732551) is 22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

What is the SMILES notation for 22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The canonical SMILES for 22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is [2H]c1c([2H])[n+](C)c2c3c(cc4cccc(CC(C)(C)C)c4c13)Sc1c-2c(C)c2cc(C)ccc2c1CC(C)(C)C.

What is the InChIKey of 22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The InChIKey is BRKQUAUCMIFIDL-RAHXUVGXSA-N. The full InChI is InChI=1S/C36H40NS/c1-21-13-14-25-27(17-21)22(2)30-33-32-26(15-16-37(33)9)31-23(11-10-12-24(31)19-35(3,4)5)18-29(32)38-34(30)28(25)20-36(6,7)8/h10-18H,19-20H2,1-9H3/q+1/i15D,16D.

What are the key properties of 22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene has a molecular weight of 520.80 g/mol, XLogP of 9.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 22,23-dideuterio-10,19-bis(2,2-dimethylpropyl)-3,6,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168732551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).