4-[(2E)-2-[[(3Z)-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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

C50H69N7O12S2+2 — CID 25183994

IUPAC4-[(2E)-2-[[(3Z)-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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
SMILESCN(CCCCCC(=O)ON1C(=O)CCC1=O)CCNC(=O)C(CS(=O)(=O)O)NC1=C(/C=C2/N(CCCC[N+](C)(C)C)c3ccccc3C2(C)C)C(=O)/C1=C\C1=[N+](C)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C50H67N7O12S2/c1-49(2)36-17-12-13-18-40(36)55(26-15-16-28-57(7,8)9)42(49)31-35-46(34(47(35)61)30-41-50(3,4)37-29-33(71(66,67)68)20-21-39(37)54(41)6)52-38(32-70(63,64)65)48(62)51-24-27-53(5)25-14-10-11-19-45(60)69-56-43(58)22-23-44(56)59/h12-13,17-18,20-21,29-31,38H,10-11,14-16,19,22-28,32H2,1-9H3,(H2-2,51,52,61,62,63,64,65,66,67,68)/p+2
InChIKeyREFZUYIJCGKYKU-UHFFFAOYSA-P
MW1024.27 g/mol
LogP3.93
Rot. Bonds23

About 4-[(2E)-2-[[(3Z)-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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 25183994) has the molecular formula C50H69N7O12S2+2 and a molecular weight of 1024.27 g/mol. Its IUPAC name is 4-[(2E)-2-[[(3Z)-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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 CID25183994
Molecular FormulaC50H69N7O12S2+2
Molecular Weight1024.27 g/mol
Exact Mass1023.44
IUPAC Name4-[(2E)-2-[[(3Z)-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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
SMILESCN(CCCCCC(=O)ON1C(=O)CCC1=O)CCNC(=O)C(CS(=O)(=O)O)NC1=C(/C=C2/N(CCCC[N+](C)(C)C)c3ccccc3C2(C)C)C(=O)/C1=C\C1=[N+](C)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C50H67N7O12S2/c1-49(2)36-17-12-13-18-40(36)55(26-15-16-28-57(7,8)9)42(49)31-35-46(34(47(35)61)30-41-50(3,4)37-29-33(71(66,67)68)20-21-39(37)54(41)6)52-38(32-70(63,64)65)48(62)51-24-27-53(5)25-14-10-11-19-45(60)69-56-43(58)22-23-44(56)59/h12-13,17-18,20-21,29-31,38H,10-11,14-16,19,22-28,32H2,1-9H3,(H2-2,51,52,61,62,63,64,65,66,67,68)/p+2
InChIKeyREFZUYIJCGKYKU-UHFFFAOYSA-P
XLogP3.93
TPSA240.11 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.27
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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 25183994) is 4-[(2E)-2-[[(3Z)-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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 CN(CCCCCC(=O)ON1C(=O)CCC1=O)CCNC(=O)C(CS(=O)(=O)O)NC1=C(/C=C2/N(CCCC[N+](C)(C)C)c3ccccc3C2(C)C)C(=O)/C1=C\C1=[N+](C)c2ccc(S(=O)(=O)O)cc2C1(C)C.
What is the InChIKey of 4-[(2E)-2-[[(3Z)-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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 REFZUYIJCGKYKU-UHFFFAOYSA-P. The full InChI is InChI=1S/C50H67N7O12S2/c1-49(2)36-17-12-13-18-40(36)55(26-15-16-28-57(7,8)9)42(49)31-35-46(34(47(35)61)30-41-50(3,4)37-29-33(71(66,67)68)20-21-39(37)54(41)6)52-38(32-70(63,64)65)48(62)51-24-27-53(5)25-14-10-11-19-45(60)69-56-43(58)22-23-44(56)59/h12-13,17-18,20-21,29-31,38H,10-11,14-16,19,22-28,32H2,1-9H3,(H2-2,51,52,61,62,63,64,65,66,67,68)/p+2.
What are the key properties of 4-[(2E)-2-[[(3Z)-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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 1024.27 g/mol, XLogP of 3.93, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[[(3Z)-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-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 25183994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).