3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate

C45H54F3N3O16S4 — CID 171929293

About 3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate

3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 171929293) has the molecular formula C45H54F3N3O16S4 and a molecular weight of 1078.19 g/mol. Its IUPAC name is 3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 171929293
• Molecular Formula: C45H54F3N3O16S4
• Molecular Weight: 1078.19 g/mol
• Exact Mass: 1077.23
• IUPAC Name: 3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CC1(C)C(=CC=C2C=C(C=CC3=[N+](CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)C(F)(F)F)C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C45H54F3N3O16S4/c1-42(2)33-25-31(70(62,63)64)13-15-35(33)50(20-8-22-68(56,57)58)37(42)17-11-29-24-30(28-44(27-29,40(54)45(46,47)48)41(55)49-19-7-5-6-10-39(52)53)12-18-38-43(3,4)34-26-32(71(65,66)67)14-16-36(34)51(38)21-9-23-69(59,60)61/h11-18,24-26H,5-10,19-23,27-28H2,1-4H3,(H5-,49,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67)
• InChIKey: KIEAWDHOWRKFQQ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 310.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.19
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate (CID 171929293) is 3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate is CC1(C)C(=CC=C2C=C(C=CC3=[N+](CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)C(F)(F)F)C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is KIEAWDHOWRKFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F3N3O16S4/c1-42(2)33-25-31(70(62,63)64)13-15-35(33)50(20-8-22-68(56,57)58)37(42)17-11-29-24-30(28-44(27-29,40(54)45(46,47)48)41(55)49-19-7-5-6-10-39(52)53)12-18-38-43(3,4)34-26-32(71(65,66)67)14-16-36(34)51(38)21-9-23-69(59,60)61/h11-18,24-26H,5-10,19-23,27-28H2,1-4H3,(H5-,49,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67).

What are the key properties of 3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 1078.19 g/mol, XLogP of 5.53, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 171929293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).