6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine

C40H50ClN8O+ — CID 163676500

About 6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine

6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine (PubChem CID 163676500) has the molecular formula C40H50ClN8O+ and a molecular weight of 694.35 g/mol. Its IUPAC name is 6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine.

Molecular Properties

• Compound Name: 6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine
• PubChem CID: 163676500
• Molecular Formula: C40H50ClN8O+
• Molecular Weight: 694.35 g/mol
• Exact Mass: 693.38
• IUPAC Name: 6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine
• SMILES: CN(C)c1nnc(OCCC[N+]2=C(C=CC3=C(Cl)C(=CC=C4N(CCCN)c5ccccc5C4(C)C)CCC3)C(C)(C)c3ccccc32)nn1
• InChI: InChI=1S/C40H50ClN8O/c1-39(2)30-16-7-9-18-32(30)48(25-12-24-42)34(39)22-20-28-14-11-15-29(36(28)41)21-23-35-40(3,4)31-17-8-10-19-33(31)49(35)26-13-27-50-38-45-43-37(44-46-38)47(5)6/h7-10,16-23H,11-15,24-27,42H2,1-6H3/q+1
• InChIKey: VGMGZADVIXWYRU-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 96.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.35
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', '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 6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine?

The IUPAC name of 6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine (CID 163676500) is 6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine.

What is the SMILES notation for 6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine?

The canonical SMILES for 6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine is CN(C)c1nnc(OCCC[N+]2=C(C=CC3=C(Cl)C(=CC=C4N(CCCN)c5ccccc5C4(C)C)CCC3)C(C)(C)c3ccccc32)nn1.

What is the InChIKey of 6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine?

The InChIKey is VGMGZADVIXWYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50ClN8O/c1-39(2)30-16-7-9-18-32(30)48(25-12-24-42)34(39)22-20-28-14-11-15-29(36(28)41)21-23-35-40(3,4)31-17-8-10-19-33(31)49(35)26-13-27-50-38-45-43-37(44-46-38)47(5)6/h7-10,16-23H,11-15,24-27,42H2,1-6H3/q+1.

What are the key properties of 6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine?

6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine has a molecular weight of 694.35 g/mol, XLogP of 7.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[2-[3-[2-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propoxy]-N,N-dimethyl-1,2,4,5-tetrazin-3-amine is sourced from PubChem (CID 163676500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).