2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate

C40H47ClN7O3+ — CID 163676499

About 2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate

2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate (PubChem CID 163676499) has the molecular formula C40H47ClN7O3+ and a molecular weight of 709.31 g/mol. Its IUPAC name is 2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate
• PubChem CID: 163676499
• Molecular Formula: C40H47ClN7O3+
• Molecular Weight: 709.31 g/mol
• Exact Mass: 708.34
• IUPAC Name: 2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate
• SMILES: CN(C)c1nnc(OCCC[N+]2=C(C=CC3=C(Cl)C(=CC=C4N(CCOC=O)c5ccccc5C4(C)C)CCC3)C(C)(C)c3ccccc32)nn1
• InChI: InChI=1S/C40H47ClN7O3/c1-39(2)30-15-7-9-17-32(30)47(23-12-25-51-38-44-42-37(43-45-38)46(5)6)34(39)21-19-28-13-11-14-29(36(28)41)20-22-35-40(3,4)31-16-8-10-18-33(31)48(35)24-26-50-27-49/h7-10,15-22,27H,11-14,23-26H2,1-6H3/q+1
• InChIKey: LBDHUFBSVTUZDR-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 96.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.31
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate?

The IUPAC name of 2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate (CID 163676499) is 2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate.

What is the SMILES notation for 2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate?

The canonical SMILES for 2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate is CN(C)c1nnc(OCCC[N+]2=C(C=CC3=C(Cl)C(=CC=C4N(CCOC=O)c5ccccc5C4(C)C)CCC3)C(C)(C)c3ccccc32)nn1.

What is the InChIKey of 2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate?

The InChIKey is LBDHUFBSVTUZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClN7O3/c1-39(2)30-15-7-9-17-32(30)47(23-12-25-51-38-44-42-37(43-45-38)46(5)6)34(39)21-19-28-13-11-14-29(36(28)41)20-22-35-40(3,4)31-16-8-10-18-33(31)48(35)24-26-50-27-49/h7-10,15-22,27H,11-14,23-26H2,1-6H3/q+1.

What are the key properties of 2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate?

2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate has a molecular weight of 709.31 g/mol, XLogP of 7.19, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-chloro-3-[2-[1-[3-[[6-(dimethylamino)-1,2,4,5-tetrazin-3-yl]oxy]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl formate is sourced from PubChem (CID 163676499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).