3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid

C44H45ClN3O4+ — CID 129045963

About 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid

3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid (PubChem CID 129045963) has the molecular formula C44H45ClN3O4+ and a molecular weight of 715.31 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
• PubChem CID: 129045963
• Molecular Formula: C44H45ClN3O4+
• Molecular Weight: 715.31 g/mol
• Exact Mass: 714.31
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCC(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCC(=O)ON)c2ccc3ccccc3c21
• InChI: InChI=1S/C44H44ClN3O4/c1-43(2)36(47(26-24-38(49)50)34-20-16-28-10-5-7-14-32(28)40(34)43)22-18-30-12-9-13-31(42(30)45)19-23-37-44(3,4)41-33-15-8-6-11-29(33)17-21-35(41)48(37)27-25-39(51)52-46/h5-8,10-11,14-23H,9,12-13,24-27,46H2,1-4H3/p+1
• InChIKey: HMHZAAFDSRKSJK-UHFFFAOYSA-O
• XLogP: 9.49
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.31
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid (CID 129045963) is 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCC(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCC(=O)ON)c2ccc3ccccc3c21.

What is the InChIKey of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid?

The InChIKey is HMHZAAFDSRKSJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H44ClN3O4/c1-43(2)36(47(26-24-38(49)50)34-20-16-28-10-5-7-14-32(28)40(34)43)22-18-30-12-9-13-31(42(30)45)19-23-37-44(3,4)41-33-15-8-6-11-29(33)17-21-35(41)48(37)27-25-39(51)52-46/h5-8,10-11,14-23H,9,12-13,24-27,46H2,1-4H3/p+1.

What are the key properties of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid?

3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid has a molecular weight of 715.31 g/mol, XLogP of 9.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminooxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid is sourced from PubChem (CID 129045963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).