8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

C47H70N10O12 — CID 163158955

About 8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (PubChem CID 163158955) has the molecular formula C47H70N10O12 and a molecular weight of 967.13 g/mol. Its IUPAC name is 8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

Molecular Properties

• Compound Name: 8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• PubChem CID: 163158955
• Molecular Formula: C47H70N10O12
• Molecular Weight: 967.13 g/mol
• Exact Mass: 966.52
• IUPAC Name: 8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES: C=C1C(=O)NC(C)C(=O)NC(CCCCN=C(N)N)C(=O)NC(C(=O)O)CC(=O)NC(CC)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/C47H70N10O12/c1-9-32-43(63)53-33(19-18-26(2)23-27(3)37(69-8)24-31-15-11-10-12-16-31)28(4)40(60)55-35(45(65)66)20-21-39(59)57(7)30(6)42(62)51-29(5)41(61)54-34(17-13-14-22-50-47(48)49)44(64)56-36(46(67)68)25-38(58)52-32/h10-12,15-16,18-19,23,27-29,32-37H,6,9,13-14,17,20-22,24-25H2,1-5,7-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)
• InChIKey: QGPGQAYAXHVIEF-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 343.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.13
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The IUPAC name of 8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (CID 163158955) is 8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

What is the SMILES notation for 8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The canonical SMILES for 8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is C=C1C(=O)NC(C)C(=O)NC(CCCCN=C(N)N)C(=O)NC(C(=O)O)CC(=O)NC(CC)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-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The InChIKey is QGPGQAYAXHVIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H70N10O12/c1-9-32-43(63)53-33(19-18-26(2)23-27(3)37(69-8)24-31-15-11-10-12-16-31)28(4)40(60)55-35(45(65)66)20-21-39(59)57(7)30(6)42(62)51-29(5)41(61)54-34(17-13-14-22-50-47(48)49)44(64)56-36(46(67)68)25-38(58)52-32/h10-12,15-16,18-19,23,27-29,32-37H,6,9,13-14,17,20-22,24-25H2,1-5,7-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50).

What are the key properties of 8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid has a molecular weight of 967.13 g/mol, XLogP of 0.13, 15 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is sourced from PubChem (CID 163158955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).