3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium

C51H70N7O6S2+3 — CID 159200045

About 3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium

3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium (PubChem CID 159200045) has the molecular formula C51H70N7O6S2+3 and a molecular weight of 941.30 g/mol. Its IUPAC name is 3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
• PubChem CID: 159200045
• Molecular Formula: C51H70N7O6S2+3
• Molecular Weight: 941.30 g/mol
• Exact Mass: 940.48
• IUPAC Name: 3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCC[N+](C)(C)C)c4ccc(S(C)(=O)=O)cc4C3(C)C)=C2Oc2ccc(CCN=[N+]=[N-])cc2)N(CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C51H69N7O6S2/c1-50(2)43-35-41(65(11,59)60)23-25-45(43)55(31-13-33-57(5,6)7)47(50)27-19-38-15-12-16-39(49(38)64-40-21-17-37(18-22-40)29-30-53-54-52)20-28-48-51(3,4)44-36-42(66(61,62)63)24-26-46(44)56(48)32-14-34-58(8,9)10/h17-28,35-36H,12-16,29-34H2,1-11H3/q+2/p+1
• InChIKey: KPEAYHOJDKFBJR-UHFFFAOYSA-O
• XLogP: 9.44
• TPSA: 152.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.30
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium (CID 159200045) is 3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCC[N+](C)(C)C)c4ccc(S(C)(=O)=O)cc4C3(C)C)=C2Oc2ccc(CCN=[N+]=[N-])cc2)N(CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The InChIKey is KPEAYHOJDKFBJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H69N7O6S2/c1-50(2)43-35-41(65(11,59)60)23-25-45(43)55(31-13-33-57(5,6)7)47(50)27-19-38-15-12-16-39(49(38)64-40-21-17-37(18-22-40)29-30-53-54-52)20-28-48-51(3,4)44-36-42(66(61,62)63)24-26-46(44)56(48)32-14-34-58(8,9)10/h17-28,35-36H,12-16,29-34H2,1-11H3/q+2/p+1.

What are the key properties of 3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium has a molecular weight of 941.30 g/mol, XLogP of 9.44, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[4-(2-azidoethyl)phenoxy]-3-[2-[3,3-dimethyl-5-methylsulfonyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 159200045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).