4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid

C48H69ClN4O4S — CID 90380495

About 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid

4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid (PubChem CID 90380495) has the molecular formula C48H69ClN4O4S and a molecular weight of 833.62 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid
• PubChem CID: 90380495
• Molecular Formula: C48H69ClN4O4S
• Molecular Weight: 833.62 g/mol
• Exact Mass: 832.47
• IUPAC Name: 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3N(CCCCS(=O)(=O)O)c4ccc(C)cc4C3(C)C)=C1Cl)N2CCCCCC(=O)NCCCCC(C)N
• InChI: InChI=1S/C48H69ClN4O4S/c1-34-20-24-41-39(32-34)47(4,5)43(52(41)29-12-8-9-19-45(54)51-28-11-10-16-36(3)50)26-22-37-17-15-18-38(46(37)49)23-27-44-48(6,7)40-33-35(2)21-25-42(40)53(44)30-13-14-31-58(55,56)57/h20-27,32-33,36,44H,8-19,28-31,50H2,1-7H3,(H,51,54)(H,55,56,57)/b27-23+,37-22+,43-26+
• InChIKey: FGAUVTONBAXFTF-VPRRUITOSA-N
• XLogP: 10.47
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.62
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid (CID 90380495) is 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid is Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3N(CCCCS(=O)(=O)O)c4ccc(C)cc4C3(C)C)=C1Cl)N2CCCCCC(=O)NCCCCC(C)N.

What is the InChIKey of 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid?

The InChIKey is FGAUVTONBAXFTF-VPRRUITOSA-N. The full InChI is InChI=1S/C48H69ClN4O4S/c1-34-20-24-41-39(32-34)47(4,5)43(52(41)29-12-8-9-19-45(54)51-28-11-10-16-36(3)50)26-22-37-17-15-18-38(46(37)49)23-27-44-48(6,7)40-33-35(2)21-25-42(40)53(44)30-13-14-31-58(55,56)57/h20-27,32-33,36,44H,8-19,28-31,50H2,1-7H3,(H,51,54)(H,55,56,57)/b27-23+,37-22+,43-26+.

What are the key properties of 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid?

4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid has a molecular weight of 833.62 g/mol, XLogP of 10.47, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-(5-aminohexylamino)-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3,5-trimethyl-2H-indol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 90380495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).