6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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

C37H42NS+ — CID 168733335

About 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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

6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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 168733335) has the molecular formula C37H42NS+ and a molecular weight of 532.82 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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: 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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: 168733335
• Molecular Formula: C37H42NS+
• Molecular Weight: 532.82 g/mol
• Exact Mass: 532.30
• IUPAC Name: 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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: Cc1c2c(c(CC(C)C)c3ccc(CC(C)(C)C)cc13)Sc1cc3ccc(C(C)C)cc3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C37H42NS/c1-21(2)16-31-27-13-10-24(20-37(6,7)8)17-29(27)23(5)33-35-34-28(14-15-38(35)9)30-18-25(22(3)4)11-12-26(30)19-32(34)39-36(31)33/h10-15,17-19,21-22H,16,20H2,1-9H3/q+1
• InChIKey: DFUBPXPPWRUHIW-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.82
LogP ≤ 5	10.32
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 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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 168733335) is 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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 Cc1c2c(c(CC(C)C)c3ccc(CC(C)(C)C)cc13)Sc1cc3ccc(C(C)C)cc3c3cc[n+](C)c-2c13.

What is the InChIKey of 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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 DFUBPXPPWRUHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42NS/c1-21(2)16-31-27-13-10-24(20-37(6,7)8)17-29(27)23(5)33-35-34-28(14-15-38(35)9)30-18-25(22(3)4)11-12-26(30)19-32(34)39-36(31)33/h10-15,17-19,21-22H,16,20H2,1-9H3/q+1.

What are the key properties of 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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?

6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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 532.82 g/mol, XLogP of 10.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-18-propan-2-yl-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 168733335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).