4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate

C82H100Cl2N6O10 — CID 158457137

IUPAC4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
SMILES[2H]C1([2H])N(c2ccc3c(c2)C(C)(C)C2=CC(=[N+]4C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])C=CC2=C3c2cc(C(=O)NCCOCCOCCCCCCCl)ccc2C(=O)[O-])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]C1([2H])N(c2ccc3c(c2)C(C)(C)C2=CC(=[N+]4C([2H])([2H])C([2H])([2H])C4([2H])[2H])C=CC2=C3c2cc(C(=O)NCCOCCOCCCCCCCl)ccc2C(=O)[O-])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C42H52ClN3O5.C40H48ClN3O5/c1-42(2)37-28-31(45-19-6-7-20-45)12-15-34(37)39(35-16-13-32(29-38(35)42)46-21-8-9-22-46)36-27-30(11-14-33(36)41(48)49)40(47)44-18-24-51-26-25-50-23-10-4-3-5-17-43;1-40(2)35-26-29(43-17-7-18-43)10-13-32(35)37(33-14-11-30(27-36(33)40)44-19-8-20-44)34-25-28(9-12-31(34)39(46)47)38(45)42-16-22-49-24-23-48-21-6-4-3-5-15-41/h11-16,27-29H,3-10,17-26H2,1-2H3,(H-,44,47,48,49);9-14,25-27H,3-8,15-24H2,1-2H3,(H-,42,45,46,47)/i6D2,7D2,8D2,9D2,19D2,20D2,21D2,22D2;7D2,8D2,17D2,18D2,19D2,20D2
InChIKeyYZIDGGVQIKMONN-YKMPTKGNSA-N
MW1428.81 g/mol
LogP11.32
Rot. Bonds32

About 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate

4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate (PubChem CID 158457137) has the molecular formula C82H100Cl2N6O10 and a molecular weight of 1428.81 g/mol. Its IUPAC name is 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate.

Molecular Properties

Compound Name4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
PubChem CID158457137
Molecular FormulaC82H100Cl2N6O10
Molecular Weight1428.81 g/mol
Exact Mass1426.86
IUPAC Name4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
SMILES[2H]C1([2H])N(c2ccc3c(c2)C(C)(C)C2=CC(=[N+]4C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])C=CC2=C3c2cc(C(=O)NCCOCCOCCCCCCCl)ccc2C(=O)[O-])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]C1([2H])N(c2ccc3c(c2)C(C)(C)C2=CC(=[N+]4C([2H])([2H])C([2H])([2H])C4([2H])[2H])C=CC2=C3c2cc(C(=O)NCCOCCOCCCCCCCl)ccc2C(=O)[O-])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C42H52ClN3O5.C40H48ClN3O5/c1-42(2)37-28-31(45-19-6-7-20-45)12-15-34(37)39(35-16-13-32(29-38(35)42)46-21-8-9-22-46)36-27-30(11-14-33(36)41(48)49)40(47)44-18-24-51-26-25-50-23-10-4-3-5-17-43;1-40(2)35-26-29(43-17-7-18-43)10-13-32(35)37(33-14-11-30(27-36(33)40)44-19-8-20-44)34-25-28(9-12-31(34)39(46)47)38(45)42-16-22-49-24-23-48-21-6-4-3-5-15-41/h11-16,27-29H,3-10,17-26H2,1-2H3,(H-,44,47,48,49);9-14,25-27H,3-8,15-24H2,1-2H3,(H-,42,45,46,47)/i6D2,7D2,8D2,9D2,19D2,20D2,21D2,22D2;7D2,8D2,17D2,18D2,19D2,20D2
InChIKeyYZIDGGVQIKMONN-YKMPTKGNSA-N
XLogP11.32
TPSA187.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.81
LogP ≤ 511.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate with MolForge

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Related Compounds

2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid
CID 153290031
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate
CID 140772633
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-tert-butylbenzoate;2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]benzoate;4-tert-butyl-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;tetrakis(carbon dioxide);4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]benzoate;2-[3-(3,3-difluoroazetidin-1-yl)-6-(3-fluoro-3-methylazetidin-1-ium-1-ylidene)-10,10-dimethylanthracen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate
CID 158268270
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
4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
CID 158841209
4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate
CID 159561416
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate
CID 162450250
6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate
CID 141471256
N-[2-[2-(7-chloroheptoxy)ethoxy]ethyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 102440670
[10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71510224
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide
CID 139208903
[10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium
CID 177102722

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
The IUPAC name of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate (CID 158457137) is 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate.
What is the SMILES notation for 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
The canonical SMILES for 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate is [2H]C1([2H])N(c2ccc3c(c2)C(C)(C)C2=CC(=[N+]4C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])C=CC2=C3c2cc(C(=O)NCCOCCOCCCCCCCl)ccc2C(=O)[O-])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]C1([2H])N(c2ccc3c(c2)C(C)(C)C2=CC(=[N+]4C([2H])([2H])C([2H])([2H])C4([2H])[2H])C=CC2=C3c2cc(C(=O)NCCOCCOCCCCCCCl)ccc2C(=O)[O-])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
The InChIKey is YZIDGGVQIKMONN-YKMPTKGNSA-N. The full InChI is InChI=1S/C42H52ClN3O5.C40H48ClN3O5/c1-42(2)37-28-31(45-19-6-7-20-45)12-15-34(37)39(35-16-13-32(29-38(35)42)46-21-8-9-22-46)36-27-30(11-14-33(36)41(48)49)40(47)44-18-24-51-26-25-50-23-10-4-3-5-17-43;1-40(2)35-26-29(43-17-7-18-43)10-13-32(35)37(33-14-11-30(27-36(33)40)44-19-8-20-44)34-25-28(9-12-31(34)39(46)47)38(45)42-16-22-49-24-23-48-21-6-4-3-5-15-41/h11-16,27-29H,3-10,17-26H2,1-2H3,(H-,44,47,48,49);9-14,25-27H,3-8,15-24H2,1-2H3,(H-,42,45,46,47)/i6D2,7D2,8D2,9D2,19D2,20D2,21D2,22D2;7D2,8D2,17D2,18D2,19D2,20D2.
What are the key properties of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate?
4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate has a molecular weight of 1428.81 g/mol, XLogP of 11.32, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate is sourced from PubChem (CID 158457137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).