3-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium

C55H73BF2N7O8S2+ — CID 159204637

IUPAC3-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
SMILESCCC(CC(=O)CCc1cc(C)c2n1[B-](F)(F)[N+]1=C(c3ccc(OC)cc3)C=C(CCC[N+](C)(C)C)C1=C2)C(=O)NCCCCC(=O)NCCOc1cc([N+](=O)[O-])c(C(C)CCCSSc2ccccn2)cc1OC
InChIInChI=1S/C55H72BF2N7O8S2/c1-9-40(33-44(66)23-22-43-32-39(3)47-36-49-42(17-14-29-65(4,5)6)34-48(63(49)56(57,58)62(43)47)41-20-24-45(71-7)25-21-41)55(68)61-27-12-10-18-53(67)59-28-30-73-52-37-50(64(69)70)46(35-51(52)72-8)38(2)16-15-31-74-75-54-19-11-13-26-60-54/h11,13,19-21,24-26,32,34-38,40H,9-10,12,14-18,22-23,27-31,33H2,1-8H3,(H-,59,61,67,68)/p+1
InChIKeyUVKUPIOEBJLKJQ-UHFFFAOYSA-O
MW1073.17 g/mol
LogP10.35
Rot. Bonds31

About 3-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium

3-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium (PubChem CID 159204637) has the molecular formula C55H73BF2N7O8S2+ and a molecular weight of 1073.17 g/mol. Its IUPAC name is 3-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-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-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
PubChem CID159204637
Molecular FormulaC55H73BF2N7O8S2+
Molecular Weight1073.17 g/mol
Exact Mass1072.50
IUPAC Name3-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
SMILESCCC(CC(=O)CCc1cc(C)c2n1[B-](F)(F)[N+]1=C(c3ccc(OC)cc3)C=C(CCC[N+](C)(C)C)C1=C2)C(=O)NCCCCC(=O)NCCOc1cc([N+](=O)[O-])c(C(C)CCCSSc2ccccn2)cc1OC
InChIInChI=1S/C55H72BF2N7O8S2/c1-9-40(33-44(66)23-22-43-32-39(3)47-36-49-42(17-14-29-65(4,5)6)34-48(63(49)56(57,58)62(43)47)41-20-24-45(71-7)25-21-41)55(68)61-27-12-10-18-53(67)59-28-30-73-52-37-50(64(69)70)46(35-51(52)72-8)38(2)16-15-31-74-75-54-19-11-13-26-60-54/h11,13,19-21,24-26,32,34-38,40H,9-10,12,14-18,22-23,27-31,33H2,1-8H3,(H-,59,61,67,68)/p+1
InChIKeyUVKUPIOEBJLKJQ-UHFFFAOYSA-O
XLogP10.35
TPSA166.93 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.17
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-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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Related Compounds

3-[2,2-difluoro-10-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium
CID 159204640
3-[12-[3-[[1-[2-[2-[4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl]-2-methoxy-5-nitrophenoxy]ethyl-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-10-methyl-4-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
CID 91117061
3-[12-[3-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-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 59523645
[5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium
CID 147731513
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one
CID 160516550
[5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium
CID 25184642
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-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 90952383
3-[12-[2-[4-[4-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-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 90973627
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-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-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium (CID 159204637) is 3-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-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-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-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-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium is CCC(CC(=O)CCc1cc(C)c2n1[B-](F)(F)[N+]1=C(c3ccc(OC)cc3)C=C(CCC[N+](C)(C)C)C1=C2)C(=O)NCCCCC(=O)NCCOc1cc([N+](=O)[O-])c(C(C)CCCSSc2ccccn2)cc1OC.
What is the InChIKey of 3-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-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 UVKUPIOEBJLKJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H72BF2N7O8S2/c1-9-40(33-44(66)23-22-43-32-39(3)47-36-49-42(17-14-29-65(4,5)6)34-48(63(49)56(57,58)62(43)47)41-20-24-45(71-7)25-21-41)55(68)61-27-12-10-18-53(67)59-28-30-73-52-37-50(64(69)70)46(35-51(52)72-8)38(2)16-15-31-74-75-54-19-11-13-26-60-54/h11,13,19-21,24-26,32,34-38,40H,9-10,12,14-18,22-23,27-31,33H2,1-8H3,(H-,59,61,67,68)/p+1.
What are the key properties of 3-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?
3-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-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 1073.17 g/mol, XLogP of 10.35, 31 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoro-12-[5-[[5-[2-[2-methoxy-5-nitro-4-[5-(pyridin-2-yldisulfanyl)pentan-2-yl]phenoxy]ethylamino]-5-oxopentyl]carbamoyl]-3-oxoheptyl]-4-(4-methoxyphenyl)-10-methyl-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 159204637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).