4-[(2E)-2-[(2E)-2-[2-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C45H61N4O8S3- — CID 59449888

About 4-[(2E)-2-[(2E)-2-[2-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

4-[(2E)-2-[(2E)-2-[2-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 59449888) has the molecular formula C45H61N4O8S3- and a molecular weight of 882.20 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[2-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[2-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 59449888
• Molecular Formula: C45H61N4O8S3-
• Molecular Weight: 882.20 g/mol
• Exact Mass: 881.37
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[2-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(SCCC(=O)NCCOCCN)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
• InChI: InChI=1S/C45H62N4O8S3/c1-44(2)36-16-5-7-18-38(36)48(27-9-11-32-59(51,52)53)40(44)22-20-34-14-13-15-35(43(34)58-31-24-42(50)47-26-30-57-29-25-46)21-23-41-45(3,4)37-17-6-8-19-39(37)49(41)28-10-12-33-60(54,55)56/h5-8,16-23H,9-15,24-33,46H2,1-4H3,(H2-,47,50,51,52,53,54,55,56)/p-1
• InChIKey: BYZGXRAMZMGXIB-UHFFFAOYSA-M
• XLogP: 6.53
• TPSA: 185.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.20
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[2-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 59449888) is 4-[(2E)-2-[(2E)-2-[2-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[2-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[2-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/C2=C(SCCC(=O)NCCOCCN)/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-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is BYZGXRAMZMGXIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H62N4O8S3/c1-44(2)36-16-5-7-18-38(36)48(27-9-11-32-59(51,52)53)40(44)22-20-34-14-13-15-35(43(34)58-31-24-42(50)47-26-30-57-29-25-46)21-23-41-45(3,4)37-17-6-8-19-39(37)49(41)28-10-12-33-60(54,55)56/h5-8,16-23H,9-15,24-33,46H2,1-4H3,(H2-,47,50,51,52,53,54,55,56)/p-1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[2-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

4-[(2E)-2-[(2E)-2-[2-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 882.20 g/mol, XLogP of 6.53, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[2-[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59449888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).