25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene

C30H20N4S+2 — CID 160893310

About 25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene

25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene (PubChem CID 160893310) has the molecular formula C30H20N4S+2 and a molecular weight of 468.59 g/mol. Its IUPAC name is 25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene.

Molecular Properties

• Compound Name: 25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene
• PubChem CID: 160893310
• Molecular Formula: C30H20N4S+2
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.14
• IUPAC Name: 25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene
• SMILES: CC1(C)c2ccc[n+]3c2-n2c4c1cccc4c1ccc4c(c12)C31c2c(cccc2-n2ccc[n+]21)S4
• InChI: InChI=1S/C30H20N4S/c1-29(2)19-8-3-7-17-18-12-13-23-25-27(18)34(26(17)19)28-20(29)9-5-14-31(28)30(25)24-21(10-4-11-22(24)35-23)32-15-6-16-33(30)32/h3-16H,1-2H3/q+2
• InChIKey: PHAVSXOTRPSHGU-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 17.62 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene?

The IUPAC name of 25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene (CID 160893310) is 25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene.

What is the SMILES notation for 25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene?

The canonical SMILES for 25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene is CC1(C)c2ccc[n+]3c2-n2c4c1cccc4c1ccc4c(c12)C31c2c(cccc2-n2ccc[n+]21)S4.

What is the InChIKey of 25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene?

The InChIKey is PHAVSXOTRPSHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4S/c1-29(2)19-8-3-7-17-18-12-13-23-25-27(18)34(26(17)19)28-20(29)9-5-14-31(28)30(25)24-21(10-4-11-22(24)35-23)32-15-6-16-33(30)32/h3-16H,1-2H3/q+2.

What are the key properties of 25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene?

25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene has a molecular weight of 468.59 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25,25-dimethyl-15-thia-1,9-diaza-5,30-diazoniadecacyclo[18.11.1.14,10.02,19.03,16.04,30.05,9.024,32.026,31.014,33]tritriaconta-2(19),3(16),5,7,10(33),11,13,17,20(32),21,23,26(31),27,29-tetradecaene is sourced from PubChem (CID 160893310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).