disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one

C94H124N8Na2O22 — CID 159217576

IUPACdisodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one
SMILESC.CC(=O)CCC(N)c1ccc(C)cc1.CC(=O)CCC(N=[N+]=[N-])c1ccc(C)cc1.CCCC(=O)OCC.CCOC(=O)C(=Cc1ccc(C)cc1)C(=O)OCC.CCOC(=O)C1(C(=O)OCC)CC1c1ccc(C)cc1.Cc1ccc(C2CC2(C(=O)O)C(=O)O)cc1.Cc1ccc(C2CCC(=O)N2)cc1.Cc1ccc(C=O)cc1.N[N-]O.O=C=O.[NH-]O.[Na+].[Na+]
InChIInChI=1S/C16H20O4.C15H18O4.C12H15N3O.C12H17NO.C12H12O4.C11H13NO.C8H8O.C6H12O2.CO2.CH4.H3N2O.H2NO.2Na/c1-4-19-14(17)16(15(18)20-5-2)10-13(16)12-8-6-11(3)7-9-12;1-4-18-14(16)13(15(17)19-5-2)10-12-8-6-11(3)7-9-12;1-9-3-6-11(7-4-9)12(14-15-13)8-5-10(2)16;1-9-3-6-11(7-4-9)12(13)8-5-10(2)14;1-7-2-4-8(5-3-7)9-6-12(9,10(13)14)11(15)16;1-8-2-4-9(5-3-8)10-6-7-11(13)12-10;1-7-2-4-8(6-9)5-3-7;1-3-5-6(7)8-4-2;2-1-3;;1-2-3;1-2;;/h6-9,13H,4-5,10H2,1-3H3;6-10H,4-5H2,1-3H3;3-4,6-7,12H,5,8H2,1-2H3;3-4,6-7,12H,5,8,13H2,1-2H3;2-5,9H,6H2,1H3,(H,13,14)(H,15,16);2-5,10H,6-7H2,1H3,(H,12,13);2-6H,1H3;3-5H2,1-2H3;;1H4;3H,1H2;1-2H;;/q;;;;;;;;;;2*-1;2*+1
InChIKeyKRGRNKHLMJRULX-UHFFFAOYSA-N
MW1764.04 g/mol
LogP12.03
Rot. Bonds27

About disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one

disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 159217576) has the molecular formula C94H124N8Na2O22 and a molecular weight of 1764.04 g/mol. Its IUPAC name is disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Namedisodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one
PubChem CID159217576
Molecular FormulaC94H124N8Na2O22
Molecular Weight1764.04 g/mol
Exact Mass1762.86
IUPAC Namedisodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one
SMILESC.CC(=O)CCC(N)c1ccc(C)cc1.CC(=O)CCC(N=[N+]=[N-])c1ccc(C)cc1.CCCC(=O)OCC.CCOC(=O)C(=Cc1ccc(C)cc1)C(=O)OCC.CCOC(=O)C1(C(=O)OCC)CC1c1ccc(C)cc1.Cc1ccc(C2CC2(C(=O)O)C(=O)O)cc1.Cc1ccc(C2CCC(=O)N2)cc1.Cc1ccc(C=O)cc1.N[N-]O.O=C=O.[NH-]O.[Na+].[Na+]
InChIInChI=1S/C16H20O4.C15H18O4.C12H15N3O.C12H17NO.C12H12O4.C11H13NO.C8H8O.C6H12O2.CO2.CH4.H3N2O.H2NO.2Na/c1-4-19-14(17)16(15(18)20-5-2)10-13(16)12-8-6-11(3)7-9-12;1-4-18-14(16)13(15(17)19-5-2)10-12-8-6-11(3)7-9-12;1-9-3-6-11(7-4-9)12(14-15-13)8-5-10(2)16;1-9-3-6-11(7-4-9)12(13)8-5-10(2)14;1-7-2-4-8(5-3-7)9-6-12(9,10(13)14)11(15)16;1-8-2-4-9(5-3-8)10-6-7-11(13)12-10;1-7-2-4-8(6-9)5-3-7;1-3-5-6(7)8-4-2;2-1-3;;1-2-3;1-2;;/h6-9,13H,4-5,10H2,1-3H3;6-10H,4-5H2,1-3H3;3-4,6-7,12H,5,8H2,1-2H3;3-4,6-7,12H,5,8,13H2,1-2H3;2-5,9H,6H2,1H3,(H,13,14)(H,15,16);2-5,10H,6-7H2,1H3,(H,12,13);2-6H,1H3;3-5H2,1-2H3;;1H4;3H,1H2;1-2H;;/q;;;;;;;;;;2*-1;2*+1
InChIKeyKRGRNKHLMJRULX-UHFFFAOYSA-N
XLogP12.03
TPSA499.71 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001764.04
LogP ≤ 512.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one (CID 159217576) is disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one is C.CC(=O)CCC(N)c1ccc(C)cc1.CC(=O)CCC(N=[N+]=[N-])c1ccc(C)cc1.CCCC(=O)OCC.CCOC(=O)C(=Cc1ccc(C)cc1)C(=O)OCC.CCOC(=O)C1(C(=O)OCC)CC1c1ccc(C)cc1.Cc1ccc(C2CC2(C(=O)O)C(=O)O)cc1.Cc1ccc(C2CCC(=O)N2)cc1.Cc1ccc(C=O)cc1.N[N-]O.O=C=O.[NH-]O.[Na+].[Na+].
What is the InChIKey of disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is KRGRNKHLMJRULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4.C15H18O4.C12H15N3O.C12H17NO.C12H12O4.C11H13NO.C8H8O.C6H12O2.CO2.CH4.H3N2O.H2NO.2Na/c1-4-19-14(17)16(15(18)20-5-2)10-13(16)12-8-6-11(3)7-9-12;1-4-18-14(16)13(15(17)19-5-2)10-12-8-6-11(3)7-9-12;1-9-3-6-11(7-4-9)12(14-15-13)8-5-10(2)16;1-9-3-6-11(7-4-9)12(13)8-5-10(2)14;1-7-2-4-8(5-3-7)9-6-12(9,10(13)14)11(15)16;1-8-2-4-9(5-3-8)10-6-7-11(13)12-10;1-7-2-4-8(6-9)5-3-7;1-3-5-6(7)8-4-2;2-1-3;;1-2-3;1-2;;/h6-9,13H,4-5,10H2,1-3H3;6-10H,4-5H2,1-3H3;3-4,6-7,12H,5,8H2,1-2H3;3-4,6-7,12H,5,8,13H2,1-2H3;2-5,9H,6H2,1H3,(H,13,14)(H,15,16);2-5,10H,6-7H2,1H3,(H,12,13);2-6H,1H3;3-5H2,1-2H3;;1H4;3H,1H2;1-2H;;/q;;;;;;;;;;2*-1;2*+1.
What are the key properties of disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one?
disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 1764.04 g/mol, XLogP of 12.03, 27 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 159217576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).