4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium

C46H60N6O12S2+2 — CID 25183996

IUPAC4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium
SMILESC[N+]1=C(/C=C2\C(=O)C(/C=C3/N(CCCC[N+](C)(C)C)c4ccccc4C3(C)C)=C2NC(CS(=O)(=O)O)C(=O)NCCCCC(=O)ON2C(=O)CCC2=O)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C46H58N6O12S2/c1-45(2)32-15-9-10-16-36(32)50(23-13-14-24-52(6,7)8)38(45)27-31-42(30(43(31)56)26-37-46(3,4)33-25-29(66(61,62)63)18-19-35(33)49(37)5)48-34(28-65(58,59)60)44(57)47-22-12-11-17-41(55)64-51-39(53)20-21-40(51)54/h9-10,15-16,18-19,25-27,34H,11-14,17,20-24,28H2,1-8H3,(H2-2,47,48,56,57,58,59,60,61,62,63)/p+2
InChIKeyQYUPDEVMJCVKSW-UHFFFAOYSA-P
MW953.15 g/mol
LogP3.61
Rot. Bonds19

About 4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium

4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium (PubChem CID 25183996) has the molecular formula C46H60N6O12S2+2 and a molecular weight of 953.15 g/mol. Its IUPAC name is 4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium.

Molecular Properties

Compound Name4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium
PubChem CID25183996
Molecular FormulaC46H60N6O12S2+2
Molecular Weight953.15 g/mol
Exact Mass952.37
IUPAC Name4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium
SMILESC[N+]1=C(/C=C2\C(=O)C(/C=C3/N(CCCC[N+](C)(C)C)c4ccccc4C3(C)C)=C2NC(CS(=O)(=O)O)C(=O)NCCCCC(=O)ON2C(=O)CCC2=O)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C46H58N6O12S2/c1-45(2)32-15-9-10-16-36(32)50(23-13-14-24-52(6,7)8)38(45)27-31-42(30(43(31)56)26-37-46(3,4)33-25-29(66(61,62)63)18-19-35(33)49(37)5)48-34(28-65(58,59)60)44(57)47-22-12-11-17-41(55)64-51-39(53)20-21-40(51)54/h9-10,15-16,18-19,25-27,34H,11-14,17,20-24,28H2,1-8H3,(H2-2,47,48,56,57,58,59,60,61,62,63)/p+2
InChIKeyQYUPDEVMJCVKSW-UHFFFAOYSA-P
XLogP3.61
TPSA236.87 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.15
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium?
The IUPAC name of 4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium (CID 25183996) is 4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium.
What is the SMILES notation for 4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium?
The canonical SMILES for 4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium is C[N+]1=C(/C=C2\C(=O)C(/C=C3/N(CCCC[N+](C)(C)C)c4ccccc4C3(C)C)=C2NC(CS(=O)(=O)O)C(=O)NCCCCC(=O)ON2C(=O)CCC2=O)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium?
The InChIKey is QYUPDEVMJCVKSW-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H58N6O12S2/c1-45(2)32-15-9-10-16-36(32)50(23-13-14-24-52(6,7)8)38(45)27-31-42(30(43(31)56)26-37-46(3,4)33-25-29(66(61,62)63)18-19-35(33)49(37)5)48-34(28-65(58,59)60)44(57)47-22-12-11-17-41(55)64-51-39(53)20-21-40(51)54/h9-10,15-16,18-19,25-27,34H,11-14,17,20-24,28H2,1-8H3,(H2-2,47,48,56,57,58,59,60,61,62,63)/p+2.
What are the key properties of 4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium?
4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium has a molecular weight of 953.15 g/mol, XLogP of 3.61, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[[(3Z)-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxo-3-[(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]butyl-trimethylazanium is sourced from PubChem (CID 25183996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).