10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

C34H37N2S+ — CID 168732966

About 10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (PubChem CID 168732966) has the molecular formula C34H37N2S+ and a molecular weight of 505.75 g/mol. Its IUPAC name is 10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
• PubChem CID: 168732966
• Molecular Formula: C34H37N2S+
• Molecular Weight: 505.75 g/mol
• Exact Mass: 505.27
• IUPAC Name: 10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
• SMILES: Cc1c2c(c(CC(C)(C)C)c3cnccc13)Sc1cc3c(CC(C)(C)C)cccc3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C34H37N2S/c1-20-22-12-14-35-19-27(22)26(18-34(5,6)7)32-29(20)31-30-24(13-15-36(31)8)23-11-9-10-21(17-33(2,3)4)25(23)16-28(30)37-32/h9-16,19H,17-18H2,1-8H3/q+1
• InChIKey: UQTXLBQLHCBPLS-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 16.77 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.75
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

The IUPAC name of 10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (CID 168732966) is 10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is Cc1c2c(c(CC(C)(C)C)c3cnccc13)Sc1cc3c(CC(C)(C)C)cccc3c3cc[n+](C)c-2c13.

What is the InChIKey of 10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

The InChIKey is UQTXLBQLHCBPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N2S/c1-20-22-12-14-35-19-27(22)26(18-34(5,6)7)32-29(20)31-30-24(13-15-36(31)8)23-11-9-10-21(17-33(2,3)4)25(23)16-28(30)37-32/h9-16,19H,17-18H2,1-8H3/q+1.

What are the key properties of 10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene has a molecular weight of 505.75 g/mol, XLogP of 8.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,16-bis(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-7-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 168732966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).