3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium

C45H57BF2N7O10S+ — CID 59523599

IUPAC3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
SMILESCc1ccc(C2=[N+]3C(=Cc4c(C)cc(/C=C/c5ccc(OCCCC(=O)NC(CSOOO)C(=O)NCCCCC(=O)ON6C(=O)CCC6=O)cc5)n4[B-]3(F)F)C(CCC[N+](C)(C)C)=C2)[nH]1
InChIInChI=1S/C45H56BF2N7O10S/c1-30-26-34(52-38(30)28-39-33(10-8-24-55(3,4)5)27-40(53(39)46(52,47)48)36-20-13-31(2)50-36)17-14-32-15-18-35(19-16-32)62-25-9-11-41(56)51-37(29-66-65-64-61)45(60)49-23-7-6-12-44(59)63-54-42(57)21-22-43(54)58/h13-20,26-28,37,50H,6-12,21-25,29H2,1-5H3,(H2-,49,51,56,60,61)/p+1/b17-14+
InChIKeyRAEHJECKFXJPOJ-SAPNQHFASA-O
MW936.86 g/mol
LogP5.72
Rot. Bonds24

About 3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium

3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium (PubChem CID 59523599) has the molecular formula C45H57BF2N7O10S+ and a molecular weight of 936.86 g/mol. Its IUPAC name is 3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
PubChem CID59523599
Molecular FormulaC45H57BF2N7O10S+
Molecular Weight936.86 g/mol
Exact Mass936.39
IUPAC Name3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
SMILESCc1ccc(C2=[N+]3C(=Cc4c(C)cc(/C=C/c5ccc(OCCCC(=O)NC(CSOOO)C(=O)NCCCCC(=O)ON6C(=O)CCC6=O)cc5)n4[B-]3(F)F)C(CCC[N+](C)(C)C)=C2)[nH]1
InChIInChI=1S/C45H56BF2N7O10S/c1-30-26-34(52-38(30)28-39-33(10-8-24-55(3,4)5)27-40(53(39)46(52,47)48)36-20-13-31(2)50-36)17-14-32-15-18-35(19-16-32)62-25-9-11-41(56)51-37(29-66-65-64-61)45(60)49-23-7-6-12-44(59)63-54-42(57)21-22-43(54)58/h13-20,26-28,37,50H,6-12,21-25,29H2,1-5H3,(H2-,49,51,56,60,61)/p+1/b17-14+
InChIKeyRAEHJECKFXJPOJ-SAPNQHFASA-O
XLogP5.72
TPSA193.53 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.86
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?
The IUPAC name of 3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium (CID 59523599) is 3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium.
What is the SMILES notation for 3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?
The canonical SMILES for 3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium is Cc1ccc(C2=[N+]3C(=Cc4c(C)cc(/C=C/c5ccc(OCCCC(=O)NC(CSOOO)C(=O)NCCCCC(=O)ON6C(=O)CCC6=O)cc5)n4[B-]3(F)F)C(CCC[N+](C)(C)C)=C2)[nH]1.
What is the InChIKey of 3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?
The InChIKey is RAEHJECKFXJPOJ-SAPNQHFASA-O. The full InChI is InChI=1S/C45H56BF2N7O10S/c1-30-26-34(52-38(30)28-39-33(10-8-24-55(3,4)5)27-40(53(39)46(52,47)48)36-20-13-31(2)50-36)17-14-32-15-18-35(19-16-32)62-25-9-11-41(56)51-37(29-66-65-64-61)45(60)49-23-7-6-12-44(59)63-54-42(57)21-22-43(54)58/h13-20,26-28,37,50H,6-12,21-25,29H2,1-5H3,(H2-,49,51,56,60,61)/p+1/b17-14+.
What are the key properties of 3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?
3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium has a molecular weight of 936.86 g/mol, XLogP of 5.72, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium is sourced from PubChem (CID 59523599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).