2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate

C84H101N9O22S4-2 — CID 161465880

About 2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate

2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate (PubChem CID 161465880) has the molecular formula C84H101N9O22S4-2 and a molecular weight of 1717.04 g/mol. Its IUPAC name is 2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate
• PubChem CID: 161465880
• Molecular Formula: C84H101N9O22S4-2
• Molecular Weight: 1717.04 g/mol
• Exact Mass: 1715.60
• IUPAC Name: 2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate
• SMILES: CCCCCN1/C(=C/C2=C(NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)O)/C(=C/C3=[N+](C)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C2=O)C(C)(C)c2ccccc21.CCCCCN1/C(=C/C2=C(NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)ON3C(=O)CCC3=O)/C(=C/C3=[N+](C)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C2=O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C44H53N5O12S2.C40H50N4O10S2/c1-7-8-13-22-48-34-15-10-9-14-30(34)43(2,3)36(48)25-29-40(28(41(29)53)24-35-44(4,5)31-23-27(63(58,59)60)17-18-33(31)47(35)6)46-32(26-62(55,56)57)42(54)45-21-12-11-16-39(52)61-49-37(50)19-20-38(49)51;1-7-8-13-20-44-32-15-10-9-14-28(32)39(2,3)34(44)23-27-36(42-30(24-55(49,50)51)38(48)41-19-12-11-16-35(45)46)26(37(27)47)22-33-40(4,5)29-21-25(56(52,53)54)17-18-31(29)43(33)6/h9-10,14-15,17-18,23-25,32H,7-8,11-13,16,19-22,26H2,1-6H3,(H3-,45,46,53,54,55,56,57,58,59,60);9-10,14-15,17-18,21-23,30H,7-8,11-13,16,19-20,24H2,1-6H3,(H4-,41,42,45,46,47,48,49,50,51,52,53,54)/p-2
• InChIKey: WCKUSOOKAVGTMU-UHFFFAOYSA-L
• XLogP: 7.74
• TPSA: 458.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1717.04
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate?

The IUPAC name of 2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate (CID 161465880) is 2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate?

The canonical SMILES for 2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate is CCCCCN1/C(=C/C2=C(NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)O)/C(=C/C3=[N+](C)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C2=O)C(C)(C)c2ccccc21.CCCCCN1/C(=C/C2=C(NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)ON3C(=O)CCC3=O)/C(=C/C3=[N+](C)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C2=O)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate?

The InChIKey is WCKUSOOKAVGTMU-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H53N5O12S2.C40H50N4O10S2/c1-7-8-13-22-48-34-15-10-9-14-30(34)43(2,3)36(48)25-29-40(28(41(29)53)24-35-44(4,5)31-23-27(63(58,59)60)17-18-33(31)47(35)6)46-32(26-62(55,56)57)42(54)45-21-12-11-16-39(52)61-49-37(50)19-20-38(49)51;1-7-8-13-20-44-32-15-10-9-14-28(32)39(2,3)34(44)23-27-36(42-30(24-55(49,50)51)38(48)41-19-12-11-16-35(45)46)26(37(27)47)22-33-40(4,5)29-21-25(56(52,53)54)17-18-31(29)43(33)6/h9-10,14-15,17-18,23-25,32H,7-8,11-13,16,19-22,26H2,1-6H3,(H3-,45,46,53,54,55,56,57,58,59,60);9-10,14-15,17-18,21-23,30H,7-8,11-13,16,19-20,24H2,1-6H3,(H4-,41,42,45,46,47,48,49,50,51,52,53,54)/p-2.

What are the key properties of 2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate?

2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate has a molecular weight of 1717.04 g/mol, XLogP of 7.74, 35 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[2-[[1-(4-carboxybutylamino)-1-oxo-3-sulfonatopropan-2-yl]amino]-3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[(Z)-[3-[(E)-(3,3-dimethyl-1-pentylindol-2-ylidene)methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 161465880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).