[1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium

C57H88N15O7+3 — CID 123414800

IUPAC[1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium
SMILESCCCC[N+](C)(C)Cc1cn(CCN(CCOCC(=O)ON2C(=O)CCC2=O)c2ccc(C3=C(O)C(c4ccc(N(CCn5cc(C[N+](C)(C)CCCC)nn5)CCn5cc(C[N+](C)(C)CCCC)nn5)cc4)C3O)cc2)nn1
InChIInChI=1S/C57H87N15O7/c1-10-13-33-70(4,5)40-46-37-66(61-58-46)29-26-64(27-30-67-38-47(59-62-67)41-71(6,7)34-14-11-2)49-20-16-44(17-21-49)54-56(76)55(57(54)77)45-18-22-50(23-19-45)65(32-36-78-43-53(75)79-69-51(73)24-25-52(69)74)28-31-68-39-48(60-63-68)42-72(8,9)35-15-12-3/h16-23,37-39,54,56,76H,10-15,24-36,40-43H2,1-9H3/q+2/p+1
InChIKeyRHBXMYVLCTXRAB-UHFFFAOYSA-O
MW1095.43 g/mol
LogP5.36
Rot. Bonds34

About [1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium

[1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium (PubChem CID 123414800) has the molecular formula C57H88N15O7+3 and a molecular weight of 1095.43 g/mol. Its IUPAC name is [1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium.

Molecular Properties

Compound Name[1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium
PubChem CID123414800
Molecular FormulaC57H88N15O7+3
Molecular Weight1095.43 g/mol
Exact Mass1094.70
IUPAC Name[1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium
SMILESCCCC[N+](C)(C)Cc1cn(CCN(CCOCC(=O)ON2C(=O)CCC2=O)c2ccc(C3=C(O)C(c4ccc(N(CCn5cc(C[N+](C)(C)CCCC)nn5)CCn5cc(C[N+](C)(C)CCCC)nn5)cc4)C3O)cc2)nn1
InChIInChI=1S/C57H87N15O7/c1-10-13-33-70(4,5)40-46-37-66(61-58-46)29-26-64(27-30-67-38-47(59-62-67)41-71(6,7)34-14-11-2)49-20-16-44(17-21-49)54-56(76)55(57(54)77)45-18-22-50(23-19-45)65(32-36-78-43-53(75)79-69-51(73)24-25-52(69)74)28-31-68-39-48(60-63-68)42-72(8,9)35-15-12-3/h16-23,37-39,54,56,76H,10-15,24-36,40-43H2,1-9H3/q+2/p+1
InChIKeyRHBXMYVLCTXRAB-UHFFFAOYSA-O
XLogP5.36
TPSA211.98 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.43
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium?
The IUPAC name of [1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium (CID 123414800) is [1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium.
What is the SMILES notation for [1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium?
The canonical SMILES for [1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium is CCCC[N+](C)(C)Cc1cn(CCN(CCOCC(=O)ON2C(=O)CCC2=O)c2ccc(C3=C(O)C(c4ccc(N(CCn5cc(C[N+](C)(C)CCCC)nn5)CCn5cc(C[N+](C)(C)CCCC)nn5)cc4)C3O)cc2)nn1.
What is the InChIKey of [1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium?
The InChIKey is RHBXMYVLCTXRAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H87N15O7/c1-10-13-33-70(4,5)40-46-37-66(61-58-46)29-26-64(27-30-67-38-47(59-62-67)41-71(6,7)34-14-11-2)49-20-16-44(17-21-49)54-56(76)55(57(54)77)45-18-22-50(23-19-45)65(32-36-78-43-53(75)79-69-51(73)24-25-52(69)74)28-31-68-39-48(60-63-68)42-72(8,9)35-15-12-3/h16-23,37-39,54,56,76H,10-15,24-36,40-43H2,1-9H3/q+2/p+1.
What are the key properties of [1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium?
[1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium has a molecular weight of 1095.43 g/mol, XLogP of 5.36, 34 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium is sourced from PubChem (CID 123414800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).