19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene

C31H27N2S+ — CID 168733779

About 19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene

19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene (PubChem CID 168733779) has the molecular formula C31H27N2S+ and a molecular weight of 459.64 g/mol. Its IUPAC name is 19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene
• PubChem CID: 168733779
• Molecular Formula: C31H27N2S+
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.19
• IUPAC Name: 19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene
• SMILES: [C-]#[N+]C(C)(C)Cc1cccc2cc3c4c([n+](C)ccc4c12)-c1c(c(C)c2ccccc2c1C)S3
• InChI: InChI=1S/C31H27N2S/c1-18-22-12-7-8-13-23(22)19(2)30-26(18)29-28-24(14-15-33(29)6)27-20(16-25(28)34-30)10-9-11-21(27)17-31(3,4)32-5/h7-16H,17H2,1-4,6H3/q+1
• InChIKey: XTHVDURQDRODED-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 8.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene?

The IUPAC name of 19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene (CID 168733779) is 19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene.

What is the SMILES notation for 19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene?

The canonical SMILES for 19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene is [C-]#[N+]C(C)(C)Cc1cccc2cc3c4c([n+](C)ccc4c12)-c1c(c(C)c2ccccc2c1C)S3.

What is the InChIKey of 19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene?

The InChIKey is XTHVDURQDRODED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N2S/c1-18-22-12-7-8-13-23(22)19(2)30-26(18)29-28-24(14-15-33(29)6)27-20(16-25(28)34-30)10-9-11-21(27)17-31(3,4)32-5/h7-16H,17H2,1-4,6H3/q+1.

What are the key properties of 19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene?

19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene has a molecular weight of 459.64 g/mol, XLogP of 7.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2-isocyano-2-methylpropyl)-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(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168733779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).