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

C47H60BF2N8O14S+ — CID 91117061

IUPAC3-[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
SMILESCOc1cc(C(C)OC(=O)On2c(O)ccc2O)c([N+](=O)[O-])cc1OCCN(C)CCNC(=O)C(CS(=O)(=O)O)NC(=O)CCc1cc(C)c2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=C(CCC[N+](C)(C)C)C1=C2
InChIInChI=1S/C47H59BF2N8O14S/c1-30-24-34(54-37(30)27-39-33(14-11-22-58(4,5)6)25-38(55(39)48(54,49)50)32-12-9-8-10-13-32)15-16-43(59)52-36(29-73(66,67)68)46(62)51-19-20-53(3)21-23-70-42-28-40(57(64)65)35(26-41(42)69-7)31(2)71-47(63)72-56-44(60)17-18-45(56)61/h8-10,12-13,17-18,24-28,31,36H,11,14-16,19-23,29H2,1-7H3,(H4-,51,52,59,60,61,62,66,67,68)/p+1
InChIKeyPVHTYOSPCFSDBB-UHFFFAOYSA-O
MW1041.91 g/mol
LogP4.19
Rot. Bonds24

About 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

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 (PubChem CID 91117061) has the molecular formula C47H60BF2N8O14S+ and a molecular weight of 1041.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID91117061
Molecular FormulaC47H60BF2N8O14S+
Molecular Weight1041.91 g/mol
Exact Mass1041.40
IUPAC Name3-[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
SMILESCOc1cc(C(C)OC(=O)On2c(O)ccc2O)c([N+](=O)[O-])cc1OCCN(C)CCNC(=O)C(CS(=O)(=O)O)NC(=O)CCc1cc(C)c2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=C(CCC[N+](C)(C)C)C1=C2
InChIInChI=1S/C47H59BF2N8O14S/c1-30-24-34(54-37(30)27-39-33(14-11-22-58(4,5)6)25-38(55(39)48(54,49)50)32-12-9-8-10-13-32)15-16-43(59)52-36(29-73(66,67)68)46(62)51-19-20-53(3)21-23-70-42-28-40(57(64)65)35(26-41(42)69-7)31(2)71-47(63)72-56-44(60)17-18-45(56)61/h8-10,12-13,17-18,24-28,31,36H,11,14-16,19-23,29H2,1-7H3,(H4-,51,52,59,60,61,62,66,67,68)/p+1
InChIKeyPVHTYOSPCFSDBB-UHFFFAOYSA-O
XLogP4.19
TPSA266.27 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.91
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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
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-[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-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-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 160940548
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
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
5-[4-[1-[[(2S)-2-[[(2S)-2-[(4-bromophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]pentanoic acid
CID 10581587
2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
CID 163215079
3-[2-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]ethylamino]-3-oxo-2-[[3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonic acid
CID 74401496
1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 122593375
(2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-7-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]heptoxy]phenyl]ethyl carbonate
CID 157433599
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(C)OC(=O)On2c(O)ccc2O)c([N+](=O)[O-])cc1OCCN(C)CCNC(=O)C(CS(=O)(=O)O)NC(=O)CCc1cc(C)c2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=C(CCC[N+](C)(C)C)C1=C2.
What is the InChIKey of 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?
The InChIKey is PVHTYOSPCFSDBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H59BF2N8O14S/c1-30-24-34(54-37(30)27-39-33(14-11-22-58(4,5)6)25-38(55(39)48(54,49)50)32-12-9-8-10-13-32)15-16-43(59)52-36(29-73(66,67)68)46(62)51-19-20-53(3)21-23-70-42-28-40(57(64)65)35(26-41(42)69-7)31(2)71-47(63)72-56-44(60)17-18-45(56)61/h8-10,12-13,17-18,24-28,31,36H,11,14-16,19-23,29H2,1-7H3,(H4-,51,52,59,60,61,62,66,67,68)/p+1.
What are the key properties of 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?
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 has a molecular weight of 1041.91 g/mol, XLogP of 4.19, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91117061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).