6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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

C40H45N2S+ — CID 168733523

About 6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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

6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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 168733523) has the molecular formula C40H45N2S+ and a molecular weight of 585.88 g/mol. Its IUPAC name is 6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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: 6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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: 168733523
• Molecular Formula: C40H45N2S+
• Molecular Weight: 585.88 g/mol
• Exact Mass: 585.33
• IUPAC Name: 6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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: [C-]#[N+]C(C)(C)Cc1ccc2cc3c4c([n+](C)ccc4c2c1)-c1c(c(CC(C)(C)C)c2ccc(CC(C)(C)C)cc2c1C)S3
• InChI: InChI=1S/C40H45N2S/c1-24-30-18-25(21-38(2,3)4)13-15-28(30)32(23-39(5,6)7)37-34(24)36-35-29(16-17-42(36)11)31-19-26(22-40(8,9)41-10)12-14-27(31)20-33(35)43-37/h12-20H,21-23H2,1-9,11H3/q+1
• InChIKey: GLYRFXZXWSSKND-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 8.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.88
LogP ≤ 5	10.83
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 6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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 6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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 168733523) is 6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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 6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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 6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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 [C-]#[N+]C(C)(C)Cc1ccc2cc3c4c([n+](C)ccc4c2c1)-c1c(c(CC(C)(C)C)c2ccc(CC(C)(C)C)cc2c1C)S3.

What is the InChIKey of 6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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 GLYRFXZXWSSKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N2S/c1-24-30-18-25(21-38(2,3)4)13-15-28(30)32(23-39(5,6)7)37-34(24)36-35-29(16-17-42(36)11)31-19-26(22-40(8,9)41-10)12-14-27(31)20-33(35)43-37/h12-20H,21-23H2,1-9,11H3/q+1.

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

6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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 585.88 g/mol, XLogP of 10.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,10-bis(2,2-dimethylpropyl)-18-(2-isocyano-2-methylpropyl)-3,24-dimethyl-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 168733523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).