4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid

C43H34N3O3S2+ — CID 58788159

About 4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid

4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid (PubChem CID 58788159) has the molecular formula C43H34N3O3S2+ and a molecular weight of 704.90 g/mol. Its IUPAC name is 4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid
• PubChem CID: 58788159
• Molecular Formula: C43H34N3O3S2+
• Molecular Weight: 704.90 g/mol
• Exact Mass: 704.20
• IUPAC Name: 4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid
• SMILES: CN1c2cc3[o+]c4cc5c(cc4c(-c4ccncc4C(=O)O)c3cc2-c2sc3ccccc3c2C1(C)C)-c1sc2ccccc2c1C(C)(C)N5C
• InChI: InChI=1S/C43H33N3O3S2/c1-42(2)37-23-11-7-9-13-34(23)50-39(37)25-17-27-32(19-30(25)45(42)5)49-33-20-31-26(18-28(33)36(27)22-15-16-44-21-29(22)41(47)48)40-38(43(3,4)46(31)6)24-12-8-10-14-35(24)51-40/h7-21H,1-6H3/p+1
• InChIKey: NQGYMCLPMOSAJI-UHFFFAOYSA-O
• XLogP: 11.76
• TPSA: 67.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.90
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid?

The IUPAC name of 4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid (CID 58788159) is 4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid.

What is the SMILES notation for 4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid?

The canonical SMILES for 4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid is CN1c2cc3[o+]c4cc5c(cc4c(-c4ccncc4C(=O)O)c3cc2-c2sc3ccccc3c2C1(C)C)-c1sc2ccccc2c1C(C)(C)N5C.

What is the InChIKey of 4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid?

The InChIKey is NQGYMCLPMOSAJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H33N3O3S2/c1-42(2)37-23-11-7-9-13-34(23)50-39(37)25-17-27-32(19-30(25)45(42)5)49-33-20-31-26(18-28(33)36(27)22-15-16-44-21-29(22)41(47)48)40-38(43(3,4)46(31)6)24-12-8-10-14-35(24)51-40/h7-21H,1-6H3/p+1.

What are the key properties of 4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid?

4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid has a molecular weight of 704.90 g/mol, XLogP of 11.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 58788159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).