4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C50H58Cl2N7O8S2+ — CID 118058537

About 4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 118058537) has the molecular formula C50H58Cl2N7O8S2+ and a molecular weight of 1020.09 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 118058537
• Molecular Formula: C50H58Cl2N7O8S2+
• Molecular Weight: 1020.09 g/mol
• Exact Mass: 1018.32
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(CCC(=O)NNc4nc(Cl)nc(Cl)n4)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C50H57Cl2N7O8S2/c1-49(2)38-16-5-7-18-40(38)58(30-9-11-32-68(61,62)63)42(49)27-23-35-14-13-15-36(24-28-43-50(3,4)39-17-6-8-19-41(39)59(43)31-10-12-33-69(64,65)66)45(35)67-37-25-20-34(21-26-37)22-29-44(60)56-57-48-54-46(51)53-47(52)55-48/h5-8,16-21,23-28H,9-15,22,29-33H2,1-4H3,(H3-,53,54,55,56,57,60,61,62,63,64,65,66)/p+1
• InChIKey: VVCLGCAVWQMTGZ-UHFFFAOYSA-O
• XLogP: 9.65
• TPSA: 204.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.09
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 118058537) is 4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C2=C(Oc3ccc(CCC(=O)NNc4nc(Cl)nc(Cl)n4)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is VVCLGCAVWQMTGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H57Cl2N7O8S2/c1-49(2)38-16-5-7-18-40(38)58(30-9-11-32-68(61,62)63)42(49)27-23-35-14-13-15-36(24-28-43-50(3,4)39-17-6-8-19-41(39)59(43)31-10-12-33-69(64,65)66)45(35)67-37-25-20-34(21-26-37)22-29-44(60)56-57-48-54-46(51)53-47(52)55-48/h5-8,16-21,23-28H,9-15,22,29-33H2,1-4H3,(H3-,53,54,55,56,57,60,61,62,63,64,65,66)/p+1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 1020.09 g/mol, XLogP of 9.65, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[2-[4-[3-[2-(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinyl]-3-oxopropyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 118058537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).