3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium

C47H64N6O3+2 — CID 91099936

About 3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium

3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium (PubChem CID 91099936) has the molecular formula C47H64N6O3+2 and a molecular weight of 761.07 g/mol. Its IUPAC name is 3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
• PubChem CID: 91099936
• Molecular Formula: C47H64N6O3+2
• Molecular Weight: 761.07 g/mol
• Exact Mass: 760.50
• IUPAC Name: 3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
• SMILES: CC1(C)C(=CC=CC=C2CCC(=CC=CC=C3N(CCC[N+](C)(C)C)c4ccc(C(N)=O)cc4C3(C)C)C2=O)N(CCC[N+](C)(C)C)c2ccc(C(N)=O)cc21
• InChI: InChI=1S/C47H62N6O3/c1-46(2)37-31-35(44(48)55)23-25-39(37)50(27-15-29-52(5,6)7)41(46)19-13-11-17-33-21-22-34(43(33)54)18-12-14-20-42-47(3,4)38-32-36(45(49)56)24-26-40(38)51(42)28-16-30-53(8,9)10/h11-14,17-20,23-26,31-32H,15-16,21-22,27-30H2,1-10H3,(H2-2,48,49,55,56)/p+2
• InChIKey: IAFZZGUBCDAUCG-UHFFFAOYSA-P
• XLogP: 7.07
• TPSA: 109.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.07
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium (CID 91099936) is 3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium is CC1(C)C(=CC=CC=C2CCC(=CC=CC=C3N(CCC[N+](C)(C)C)c4ccc(C(N)=O)cc4C3(C)C)C2=O)N(CCC[N+](C)(C)C)c2ccc(C(N)=O)cc21.

What is the InChIKey of 3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The InChIKey is IAFZZGUBCDAUCG-UHFFFAOYSA-P. The full InChI is InChI=1S/C47H62N6O3/c1-46(2)37-31-35(44(48)55)23-25-39(37)50(27-15-29-52(5,6)7)41(46)19-13-11-17-33-21-22-34(43(33)54)18-12-14-20-42-47(3,4)38-32-36(45(49)56)24-26-40(38)51(42)28-16-30-53(8,9)10/h11-14,17-20,23-26,31-32H,15-16,21-22,27-30H2,1-10H3,(H2-2,48,49,55,56)/p+2.

What are the key properties of 3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium has a molecular weight of 761.07 g/mol, XLogP of 7.07, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-carbamoyl-2-[4-[3-[4-[5-carbamoyl-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]but-2-enylidene]-2-oxocyclopentylidene]but-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 91099936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).