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

C61H77BF2N7O9S2+ — CID 159204640

IUPAC3-[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
SMILESCCC(CC(=O)CCC1=CC(c2ccc(OC)cc2)=[N+]2C1=Cc1c(CCC[N+](C)(C)C)cc(-c3ccc(OC)cc3)n1[B-]2(F)F)C(=O)NCCCCC(=O)NCCOc1cc([N+](=O)[O-])c(C(C)CCCSSc2ccccn2)cc1OC
InChIInChI=1S/C61H76BF2N7O9S2/c1-9-43(61(74)67-31-12-10-18-59(73)65-32-34-80-58-41-56(70(75)76)51(39-57(58)79-8)42(2)16-15-35-81-82-60-19-11-13-30-66-60)36-48(72)25-20-47-38-53(45-23-28-50(78-7)29-24-45)69-55(47)40-54-46(17-14-33-71(3,4)5)37-52(68(54)62(69,63)64)44-21-26-49(77-6)27-22-44/h11,13,19,21-24,26-30,37-43H,9-10,12,14-18,20,25,31-36H2,1-8H3,(H-,65,67,73,74)/p+1
InChIKeySGMCNNOJQOVQBF-UHFFFAOYSA-O
MW1165.27 g/mol
LogP11.71
Rot. Bonds33

About 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

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 (PubChem CID 159204640) has the molecular formula C61H77BF2N7O9S2+ and a molecular weight of 1165.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID159204640
Molecular FormulaC61H77BF2N7O9S2+
Molecular Weight1165.27 g/mol
Exact Mass1164.53
IUPAC Name3-[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
SMILESCCC(CC(=O)CCC1=CC(c2ccc(OC)cc2)=[N+]2C1=Cc1c(CCC[N+](C)(C)C)cc(-c3ccc(OC)cc3)n1[B-]2(F)F)C(=O)NCCCCC(=O)NCCOc1cc([N+](=O)[O-])c(C(C)CCCSSc2ccccn2)cc1OC
InChIInChI=1S/C61H76BF2N7O9S2/c1-9-43(61(74)67-31-12-10-18-59(73)65-32-34-80-58-41-56(70(75)76)51(39-57(58)79-8)42(2)16-15-35-81-82-60-19-11-13-30-66-60)36-48(72)25-20-47-38-53(45-23-28-50(78-7)29-24-45)69-55(47)40-54-46(17-14-33-71(3,4)5)37-52(68(54)62(69,63)64)44-21-26-49(77-6)27-22-44/h11,13,19,21-24,26-30,37-43H,9-10,12,14-18,20,25,31-36H2,1-8H3,(H-,65,67,73,74)/p+1
InChIKeySGMCNNOJQOVQBF-UHFFFAOYSA-O
XLogP11.71
TPSA176.16 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.27
LogP ≤ 511.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-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 with MolForge

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Related Compounds

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
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
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium
CID 118260619
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
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
[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
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 58435587
[5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium
CID 25184297
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
CID 129092686
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC(=O)CCC1=CC(c2ccc(OC)cc2)=[N+]2C1=Cc1c(CCC[N+](C)(C)C)cc(-c3ccc(OC)cc3)n1[B-]2(F)F)C(=O)NCCCCC(=O)NCCOc1cc([N+](=O)[O-])c(C(C)CCCSSc2ccccn2)cc1OC.
What is the InChIKey of 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?
The InChIKey is SGMCNNOJQOVQBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H76BF2N7O9S2/c1-9-43(61(74)67-31-12-10-18-59(73)65-32-34-80-58-41-56(70(75)76)51(39-57(58)79-8)42(2)16-15-35-81-82-60-19-11-13-30-66-60)36-48(72)25-20-47-38-53(45-23-28-50(78-7)29-24-45)69-55(47)40-54-46(17-14-33-71(3,4)5)37-52(68(54)62(69,63)64)44-21-26-49(77-6)27-22-44/h11,13,19,21-24,26-30,37-43H,9-10,12,14-18,20,25,31-36H2,1-8H3,(H-,65,67,73,74)/p+1.
What are the key properties of 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?
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 has a molecular weight of 1165.27 g/mol, XLogP of 11.71, 33 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159204640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).