(2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate

C46H67N7O13S3 — CID 158682133

About (2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate

(2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate (PubChem CID 158682133) has the molecular formula C46H67N7O13S3 and a molecular weight of 1022.28 g/mol. Its IUPAC name is (2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate.

Molecular Properties

• Compound Name: (2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate
• PubChem CID: 158682133
• Molecular Formula: C46H67N7O13S3
• Molecular Weight: 1022.28 g/mol
• Exact Mass: 1021.40
• IUPAC Name: (2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate
• SMILES: CC12CCCCCC(=O)NC(C(=O)NCCCCCC(=O)NN)CNC(=O)CCCCC[NH+]3c4ccc(S(=O)(=O)[O-])cc4C(C)(C)C3/C=C\C=C1N(CCCS(=O)(=O)O)c1ccc(S(=O)(=O)O)cc12
• InChI: InChI=1S/C46H67N7O13S3/c1-45(2)34-29-32(68(61,62)63)20-22-37(34)52-26-12-6-9-17-41(54)49-31-36(44(57)48-25-11-5-8-19-43(56)51-47)50-42(55)18-7-4-10-24-46(3)35-30-33(69(64,65)66)21-23-38(35)53(27-14-28-67(58,59)60)40(46)16-13-15-39(45)52/h13,15-16,20-23,29-30,36,39H,4-12,14,17-19,24-28,31,47H2,1-3H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b15-13-,40-16?
• InChIKey: IFGPHRAVAYRLCO-CDLHOCTDSA-N
• XLogP: 2.30
• TPSA: 316.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.28
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate?

The IUPAC name of (2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate (CID 158682133) is (2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate.

What is the SMILES notation for (2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate?

The canonical SMILES for (2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate is CC12CCCCCC(=O)NC(C(=O)NCCCCCC(=O)NN)CNC(=O)CCCCC[NH+]3c4ccc(S(=O)(=O)[O-])cc4C(C)(C)C3/C=C\C=C1N(CCCS(=O)(=O)O)c1ccc(S(=O)(=O)O)cc12.

What is the InChIKey of (2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate?

The InChIKey is IFGPHRAVAYRLCO-CDLHOCTDSA-N. The full InChI is InChI=1S/C46H67N7O13S3/c1-45(2)34-29-32(68(61,62)63)20-22-37(34)52-26-12-6-9-17-41(54)49-31-36(44(57)48-25-11-5-8-19-43(56)51-47)50-42(55)18-7-4-10-24-46(3)35-30-33(69(64,65)66)21-23-38(35)53(27-14-28-67(58,59)60)40(46)16-13-15-39(45)52/h13,15-16,20-23,29-30,36,39H,4-12,14,17-19,24-28,31,47H2,1-3H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b15-13-,40-16?.

What are the key properties of (2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate?

(2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate has a molecular weight of 1022.28 g/mol, XLogP of 2.30, 13 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-21-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-2,4,7(12),8,10,31(36),32,34-octaene-34-sulfonate is sourced from PubChem (CID 158682133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).