2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate

C57H63N9O12 — CID 172875336

IUPAC2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate
SMILESCc1ccc(C(Nc2c(Nc3cccc(C(=O)NCc4cn(CCOCCOCCOCCNC(=O)c5ccc(C(=O)[O-])c(-c6c7ccc(=[N+](C)C)cc-7oc7cc(N(C)C)ccc67)c5)nn4)c3O)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C57H63N9O12/c1-33-12-19-44(77-33)53(57(2,3)4)61-49-48(51(68)52(49)69)60-43-11-9-10-41(50(43)67)55(71)59-31-35-32-66(63-62-35)21-23-75-25-27-76-26-24-74-22-20-58-54(70)34-13-16-38(56(72)73)42(28-34)47-39-17-14-36(64(5)6)29-45(39)78-46-30-37(65(7)8)15-18-40(46)47/h9-19,28-30,32,53H,20-27,31H2,1-8H3,(H5-,58,59,60,61,62,63,67,68,69,70,71,72,73)
InChIKeyULWWLGSAYMCWBM-UHFFFAOYSA-N
MW1066.18 g/mol
LogP4.81
Rot. Bonds24

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate (PubChem CID 172875336) has the molecular formula C57H63N9O12 and a molecular weight of 1066.18 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate.

Molecular Properties

Compound Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate
PubChem CID172875336
Molecular FormulaC57H63N9O12
Molecular Weight1066.18 g/mol
Exact Mass1065.46
IUPAC Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate
SMILESCc1ccc(C(Nc2c(Nc3cccc(C(=O)NCc4cn(CCOCCOCCOCCNC(=O)c5ccc(C(=O)[O-])c(-c6c7ccc(=[N+](C)C)cc-7oc7cc(N(C)C)ccc67)c5)nn4)c3O)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C57H63N9O12/c1-33-12-19-44(77-33)53(57(2,3)4)61-49-48(51(68)52(49)69)60-43-11-9-10-41(50(43)67)55(71)59-31-35-32-66(63-62-35)21-23-75-25-27-76-26-24-74-22-20-58-54(70)34-13-16-38(56(72)73)42(28-34)47-39-17-14-36(64(5)6)29-45(39)78-46-30-37(65(7)8)15-18-40(46)47/h9-19,28-30,32,53H,20-27,31H2,1-8H3,(H5-,58,59,60,61,62,63,67,68,69,70,71,72,73)
InChIKeyULWWLGSAYMCWBM-UHFFFAOYSA-N
XLogP4.81
TPSA267.69 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.18
LogP ≤ 54.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate with MolForge

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Related Compounds

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate
CID 131952957
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 169450249
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate
CID 131952946
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 159522996
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
[9-[2-carboxy-4-[6-[[3-[2-[2-[4-[[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 162624779
[9-[2-carboxy-4-[6-[[3-[2-[2-[4-[[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]hexylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154588522
CID 175727431
CID 175727431
[9-[5-[2-[2-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 138542483
5-[2-(2-carboxyethyldisulfanyl)ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 21028180

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate?
The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate (CID 172875336) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate.
What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate?
The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate is Cc1ccc(C(Nc2c(Nc3cccc(C(=O)NCc4cn(CCOCCOCCOCCNC(=O)c5ccc(C(=O)[O-])c(-c6c7ccc(=[N+](C)C)cc-7oc7cc(N(C)C)ccc67)c5)nn4)c3O)c(=O)c2=O)C(C)(C)C)o1.
What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate?
The InChIKey is ULWWLGSAYMCWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63N9O12/c1-33-12-19-44(77-33)53(57(2,3)4)61-49-48(51(68)52(49)69)60-43-11-9-10-41(50(43)67)55(71)59-31-35-32-66(63-62-35)21-23-75-25-27-76-26-24-74-22-20-58-54(70)34-13-16-38(56(72)73)42(28-34)47-39-17-14-36(64(5)6)29-45(39)78-46-30-37(65(7)8)15-18-40(46)47/h9-19,28-30,32,53H,20-27,31H2,1-8H3,(H5-,58,59,60,61,62,63,67,68,69,70,71,72,73).
What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate?
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate has a molecular weight of 1066.18 g/mol, XLogP of 4.81, 24 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-[2-[2-[4-[[[3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate is sourced from PubChem (CID 172875336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).