8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid

C40H60N8O9 — CID 163111857

About 8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid

8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid (PubChem CID 163111857) has the molecular formula C40H60N8O9 and a molecular weight of 796.97 g/mol. Its IUPAC name is 8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid.

Molecular Properties

• Compound Name: 8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid
• PubChem CID: 163111857
• Molecular Formula: C40H60N8O9
• Molecular Weight: 796.97 g/mol
• Exact Mass: 796.45
• IUPAC Name: 8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid
• SMILES: CC=C1C(=O)NC(C(=O)O)C(C)NC(CCCN=C(N)N)C(=O)NC(C=CC(C)=CC(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C
• InChI: InChI=1S/C40H60N8O9/c1-8-31-37(52)47-34(39(55)56)26(5)44-29(15-12-20-43-40(41)42)36(51)45-28(25(4)35(50)46-30(38(53)54)18-19-33(49)48(31)6)17-16-23(2)21-24(3)32(57-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34,44H,12,15,18-20,22H2,1-7H3,(H,45,51)(H,46,50)(H,47,52)(H,53,54)(H,55,56)(H4,41,42,43)
• InChIKey: OGRXKZAZTKSVRF-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 267.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.97
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid?

The IUPAC name of 8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid (CID 163111857) is 8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid.

What is the SMILES notation for 8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid?

The canonical SMILES for 8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid is CC=C1C(=O)NC(C(=O)O)C(C)NC(CCCN=C(N)N)C(=O)NC(C=CC(C)=CC(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C.

What is the InChIKey of 8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid?

The InChIKey is OGRXKZAZTKSVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N8O9/c1-8-31-37(52)47-34(39(55)56)26(5)44-29(15-12-20-43-40(41)42)36(51)45-28(25(4)35(50)46-30(38(53)54)18-19-33(49)48(31)6)17-16-23(2)21-24(3)32(57-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34,44H,12,15,18-20,22H2,1-7H3,(H,45,51)(H,46,50)(H,47,52)(H,53,54)(H,55,56)(H4,41,42,43).

What are the key properties of 8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid?

8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid has a molecular weight of 796.97 g/mol, XLogP of 1.20, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-11-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,12-trimethyl-3,9,13,18-tetraoxo-1,4,7,10,14-pentazacyclooctadecane-5,15-dicarboxylic acid is sourced from PubChem (CID 163111857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).