(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide)

C138H185N14O32S7+3 — CID 159119342

About (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide)

(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide) (PubChem CID 159119342) has the molecular formula C138H185N14O32S7+3 and a molecular weight of 2776.53 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide).

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide)
• PubChem CID: 159119342
• Molecular Formula: C138H185N14O32S7+3
• Molecular Weight: 2776.53 g/mol
• Exact Mass: 2774.13
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide)
• SMILES: CCCCN1C(=CC=C2C=C(C=CC3=[N+](CCC)c4ccccc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2ccccc21.CCCC[N+]1=C(/C=C/C2=C/C(=C/C=C3/N(CCC)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)NN)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2ccccc21.CCN1/C(=C/C=C2/C=C(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2ccccc21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C47H64N6O9S2.C47H62N4O7S.C44H56N4O7S.3O3S/c1-7-9-27-53-38-16-13-12-15-36(38)45(3,4)40(53)22-18-33-29-34(19-23-41-46(5,6)37-30-35(64(60,61)62)20-21-39(37)52(41)26-8-2)32-47(31-33,44(56)50-25-28-63(57,58)59)43(55)49-24-14-10-11-17-42(54)51-48;1-7-9-29-51-39-20-15-13-18-37(39)46(5,6)41(51)25-23-35-31-34(22-24-40-45(3,4)36-17-12-14-19-38(36)50(40)28-8-2)32-47(33-35,44(55)49-27-30-59(56,57)58)43(54)48-26-16-10-11-21-42(52)53;1-7-47-35-18-13-11-16-33(35)42(3,4)37(47)23-21-31-28-32(22-24-38-43(5,6)34-17-12-14-19-36(34)48(38)8-2)30-44(29-31,41(52)46-26-27-56(53,54)55)40(51)45-25-15-9-10-20-39(49)50;3*1-4(2)3/h12-13,15-16,18-23,29-30H,7-11,14,17,24-28,31-32,48H2,1-6H3,(H4-,49,50,51,54,55,56,57,58,59,60,61,62);12-15,17-20,22-25,31H,7-11,16,21,26-30,32-33H2,1-6H3,(H3-,48,49,52,53,54,55,56,57,58);11-14,16-19,21-24,28H,7-10,15,20,25-27,29-30H2,1-6H3,(H3-,45,46,49,50,51,52,53,54,55);;;/p+3
• InChIKey: NERIYZMHKGGMJE-UHFFFAOYSA-Q
• XLogP: 17.70
• TPSA: 694.18 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 55
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2776.53
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide)?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide) (CID 159119342) is (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide).

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide)?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide) is CCCCN1C(=CC=C2C=C(C=CC3=[N+](CCC)c4ccccc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2ccccc21.CCCC[N+]1=C(/C=C/C2=C/C(=C/C=C3/N(CCC)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)NN)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2ccccc21.CCN1/C(=C/C=C2/C=C(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2ccccc21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide)?

The InChIKey is NERIYZMHKGGMJE-UHFFFAOYSA-Q. The full InChI is InChI=1S/C47H64N6O9S2.C47H62N4O7S.C44H56N4O7S.3O3S/c1-7-9-27-53-38-16-13-12-15-36(38)45(3,4)40(53)22-18-33-29-34(19-23-41-46(5,6)37-30-35(64(60,61)62)20-21-39(37)52(41)26-8-2)32-47(31-33,44(56)50-25-28-63(57,58)59)43(55)49-24-14-10-11-17-42(54)51-48;1-7-9-29-51-39-20-15-13-18-37(39)46(5,6)41(51)25-23-35-31-34(22-24-40-45(3,4)36-17-12-14-19-38(36)50(40)28-8-2)32-47(33-35,44(55)49-27-30-59(56,57)58)43(54)48-26-16-10-11-21-42(52)53;1-7-47-35-18-13-11-16-33(35)42(3,4)37(47)23-21-31-28-32(22-24-38-43(5,6)34-17-12-14-19-36(34)48(38)8-2)30-44(29-31,41(52)46-26-27-56(53,54)55)40(51)45-25-15-9-10-20-39(49)50;3*1-4(2)3/h12-13,15-16,18-23,29-30H,7-11,14,17,24-28,31-32,48H2,1-6H3,(H4-,49,50,51,54,55,56,57,58,59,60,61,62);12-15,17-20,22-25,31H,7-11,16,21,26-30,32-33H2,1-6H3,(H3-,48,49,52,53,54,55,56,57,58);11-14,16-19,21-24,28H,7-10,15,20,25-27,29-30H2,1-6H3,(H3-,45,46,49,50,51,52,53,54,55);;;/p+3.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide)?

(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide) has a molecular weight of 2776.53 g/mol, XLogP of 17.70, 55 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(6-hydrazinyl-6-oxohexyl)carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;6-[[(5E)-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tris(sulfur trioxide) is sourced from PubChem (CID 159119342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).