3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium)

C48H55N4O3Y2- — CID 58868182

About 3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium)

3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium) (PubChem CID 58868182) has the molecular formula C48H55N4O3Y2- and a molecular weight of 913.80 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium).

Molecular Properties

• Compound Name: 3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium)
• PubChem CID: 58868182
• Molecular Formula: C48H55N4O3Y2-
• Molecular Weight: 913.80 g/mol
• Exact Mass: 913.24
• IUPAC Name: 3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium)
• SMILES: CCC1(CC)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCN)c3ccc4cc(C)c[c-]c4c3C2(CC)CC)=[N+](CCC(=O)O)c2ccc3cc(C)c[c-]c3c21.[Y].[Y]
• InChI: InChI=1S/C48H55N4O3.2Y/c1-7-47(8-2)41(51(28-26-43(53)50-32-49)39-24-20-35-30-33(5)18-22-37(35)45(39)47)16-14-12-11-13-15-17-42-48(9-3,10-4)46-38-23-19-34(6)31-36(38)21-25-40(46)52(42)29-27-44(54)55;;/h11-21,24-25,30-31H,7-10,26-29,32,49H2,1-6H3,(H,50,53)(H,54,55);;/q-1
• InChIKey: VEIVPDAFRSLZSN-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 98.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.80
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium)?

The IUPAC name of 3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium) (CID 58868182) is 3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium).

What is the SMILES notation for 3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium)?

The canonical SMILES for 3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium) is CCC1(CC)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCN)c3ccc4cc(C)c[c-]c4c3C2(CC)CC)=[N+](CCC(=O)O)c2ccc3cc(C)c[c-]c3c21.[Y].[Y].

What is the InChIKey of 3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium)?

The InChIKey is VEIVPDAFRSLZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N4O3.2Y/c1-7-47(8-2)41(51(28-26-43(53)50-32-49)39-24-20-35-30-33(5)18-22-37(35)45(39)47)16-14-12-11-13-15-17-42-48(9-3,10-4)46-38-23-19-34(6)31-36(38)21-25-40(46)52(42)29-27-44(54)55;;/h11-21,24-25,30-31H,7-10,26-29,32,49H2,1-6H3,(H,50,53)(H,54,55);;/q-1;;.

What are the key properties of 3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium)?

3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium) has a molecular weight of 913.80 g/mol, XLogP of 9.39, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium) is sourced from PubChem (CID 58868182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).