2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid

C55H73ClN7O10S+ — CID 175633934

IUPAC2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid
SMILESC=C1N[C@H]2[C@H](CS[C@H]2CCCCNC(=O)CCOCCOCCNC(=O)C2C[N+](=c3ccc4c(-c5cc(C(=O)NCCOCCOCCCCCCCl)ccc5C(=O)O)c5ccc(N6CCC6)cc5oc-4c3)C2)N1
InChIInChI=1S/C55H72ClN7O10S/c1-37-60-46-36-74-49(52(46)61-37)9-4-6-18-57-50(64)16-24-70-28-30-72-26-20-59-54(66)39-34-63(35-39)41-12-15-44-48(33-41)73-47-32-40(62-21-8-22-62)11-14-43(47)51(44)45-31-38(10-13-42(45)55(67)68)53(65)58-19-25-71-29-27-69-23-7-3-2-5-17-56/h10-15,31-33,39,46,49,52,60-61H,1-9,16-30,34-36H2,(H3-,57,58,59,64,65,66,67,68)/p+1/t46-,49-,52-/m0/s1
InChIKeyFEKPWVYXKHXTBV-JZAWHBJUSA-O
MW1059.75 g/mol
LogP5.42
Rot. Bonds31

About 2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid

2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid (PubChem CID 175633934) has the molecular formula C55H73ClN7O10S+ and a molecular weight of 1059.75 g/mol. Its IUPAC name is 2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid
PubChem CID175633934
Molecular FormulaC55H73ClN7O10S+
Molecular Weight1059.75 g/mol
Exact Mass1058.48
IUPAC Name2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid
SMILESC=C1N[C@H]2[C@H](CS[C@H]2CCCCNC(=O)CCOCCOCCNC(=O)C2C[N+](=c3ccc4c(-c5cc(C(=O)NCCOCCOCCCCCCCl)ccc5C(=O)O)c5ccc(N6CCC6)cc5oc-4c3)C2)N1
InChIInChI=1S/C55H72ClN7O10S/c1-37-60-46-36-74-49(52(46)61-37)9-4-6-18-57-50(64)16-24-70-28-30-72-26-20-59-54(66)39-34-63(35-39)41-12-15-44-48(33-41)73-47-32-40(62-21-8-22-62)11-14-43(47)51(44)45-31-38(10-13-42(45)55(67)68)53(65)58-19-25-71-29-27-69-23-7-3-2-5-17-56/h10-15,31-33,39,46,49,52,60-61H,1-9,16-30,34-36H2,(H3-,57,58,59,64,65,66,67,68)/p+1/t46-,49-,52-/m0/s1
InChIKeyFEKPWVYXKHXTBV-JZAWHBJUSA-O
XLogP5.42
TPSA204.97 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001059.75
LogP ≤ 55.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid with MolForge

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Related Compounds

4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane
CID 142932763
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid
CID 172576581
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid
CID 126598712
5-[5-[[2-amino-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptanoyl]amino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177498845
tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 90373938
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-(2,5-dioxocyclopentyl)acetyl]benzoate;2-[3-(azetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;tetrakis(carbon dioxide);2-[3-(3-ethylazetidin-1-yl)-6-(3-methylazetidin-1-ium-1-ylidene)xanthen-9-yl]benzoate;methane
CID 158022998
3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
CID 164577302
4-hydroxy-3-methoxy-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide
CID 130404106
2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate
CID 171764152
[9-[4-[[(5S)-6-[[2-[1-[4-[4-[2-[2-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-6-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethylamino]-2-oxoethyl]amino]-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58661360
[9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 57398757

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid (CID 175633934) is 2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid is C=C1N[C@H]2[C@H](CS[C@H]2CCCCNC(=O)CCOCCOCCNC(=O)C2C[N+](=c3ccc4c(-c5cc(C(=O)NCCOCCOCCCCCCCl)ccc5C(=O)O)c5ccc(N6CCC6)cc5oc-4c3)C2)N1.
What is the InChIKey of 2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid?
The InChIKey is FEKPWVYXKHXTBV-JZAWHBJUSA-O. The full InChI is InChI=1S/C55H72ClN7O10S/c1-37-60-46-36-74-49(52(46)61-37)9-4-6-18-57-50(64)16-24-70-28-30-72-26-20-59-54(66)39-34-63(35-39)41-12-15-44-48(33-41)73-47-32-40(62-21-8-22-62)11-14-43(47)51(44)45-31-38(10-13-42(45)55(67)68)53(65)58-19-25-71-29-27-69-23-7-3-2-5-17-56/h10-15,31-33,39,46,49,52,60-61H,1-9,16-30,34-36H2,(H3-,57,58,59,64,65,66,67,68)/p+1/t46-,49-,52-/m0/s1.
What are the key properties of 2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid?
2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid has a molecular weight of 1059.75 g/mol, XLogP of 5.42, 31 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-[2-[3-[4-[(3aS,4S,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]azetidin-1-ium-1-ylidene]-6-(azetidin-1-yl)xanthen-9-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 175633934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).