6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

C46H59F2N4O13S3+ — CID 86287653

About 6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (PubChem CID 86287653) has the molecular formula C46H59F2N4O13S3+ and a molecular weight of 1010.19 g/mol. Its IUPAC name is 6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
• PubChem CID: 86287653
• Molecular Formula: C46H59F2N4O13S3+
• Molecular Weight: 1010.19 g/mol
• Exact Mass: 1009.32
• IUPAC Name: 6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
• SMILES: CC1(C)C(/C=C/C2=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(F)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C2)=[N+](CCCS(=O)(=O)O)c2ccc(F)cc21
• InChI: InChI=1S/C46H58F2N4O13S3/c1-44(2)35-27-33(47)13-15-37(35)51(21-8-23-66(57,58)59)39(44)17-11-31-26-32(12-18-40-45(3,4)36-28-34(48)14-16-38(36)52(40)22-9-24-67(60,61)62)30-46(29-31,43(56)50-20-25-68(63,64)65)42(55)49-19-7-5-6-10-41(53)54/h11-18,26-28H,5-10,19-25,29-30H2,1-4H3,(H5-,49,50,53,54,55,56,57,58,59,60,61,62,63,64,65)/p+1
• InChIKey: POAOMPFNGKDVKX-UHFFFAOYSA-O
• XLogP: 5.53
• TPSA: 264.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.19
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (CID 86287653) is 6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is CC1(C)C(/C=C/C2=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(F)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C2)=[N+](CCCS(=O)(=O)O)c2ccc(F)cc21.

What is the InChIKey of 6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The InChIKey is POAOMPFNGKDVKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H58F2N4O13S3/c1-44(2)35-27-33(47)13-15-37(35)51(21-8-23-66(57,58)59)39(44)17-11-31-26-32(12-18-40-45(3,4)36-28-34(48)14-16-38(36)52(40)22-9-24-67(60,61)62)30-46(29-31,43(56)50-20-25-68(63,64)65)42(55)49-19-7-5-6-10-41(53)54/h11-18,26-28H,5-10,19-25,29-30H2,1-4H3,(H5-,49,50,53,54,55,56,57,58,59,60,61,62,63,64,65)/p+1.

What are the key properties of 6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid has a molecular weight of 1010.19 g/mol, XLogP of 5.53, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(5E)-3-[(E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 86287653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).