2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile

C31H27N2S+ — CID 168732117

About 2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile

2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile (PubChem CID 168732117) has the molecular formula C31H27N2S+ and a molecular weight of 459.64 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile
• PubChem CID: 168732117
• Molecular Formula: C31H27N2S+
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.19
• IUPAC Name: 2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile
• SMILES: Cc1c2c(c(C)c3ccccc13)-c1c3c(cc4c(CC(C)(C)C#N)cccc4c3cc[n+]1C)S2
• InChI: InChI=1S/C31H27N2S/c1-18-21-10-6-7-11-22(21)19(2)30-27(18)29-28-24(13-14-33(29)5)23-12-8-9-20(16-31(3,4)17-32)25(23)15-26(28)34-30/h6-15H,16H2,1-5H3/q+1
• InChIKey: WHHLYMYSTFLURX-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 27.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	7.81
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 2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile?

The IUPAC name of 2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile (CID 168732117) is 2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile.

What is the SMILES notation for 2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile?

The canonical SMILES for 2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile is Cc1c2c(c(C)c3ccccc13)-c1c3c(cc4c(CC(C)(C)C#N)cccc4c3cc[n+]1C)S2.

What is the InChIKey of 2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile?

The InChIKey is WHHLYMYSTFLURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N2S/c1-18-21-10-6-7-11-22(21)19(2)30-27(18)29-28-24(13-14-33(29)5)23-12-8-9-20(16-31(3,4)17-32)25(23)15-26(28)34-30/h6-15H,16H2,1-5H3/q+1.

What are the key properties of 2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile?

2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile has a molecular weight of 459.64 g/mol, XLogP of 7.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-(3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaen-16-yl)propanenitrile is sourced from PubChem (CID 168732117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).