sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride

C87H97Cl6N18NaO14 — CID 157076070

IUPACsodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride
SMILESCC(=O)c1ccc(Cl)cc1.CN(C)/C=C\C(=O)c1ccc(Cl)cc1.CN(C)C(=O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.COC(=O)c1ccc(N=C(N)N)cc1.COC(=O)c1ccc(N=C(N)N)cc1.COC(OC)N(C)C.C[O-].Cl.Cl.NC(N)=Nc1ccc(C(=O)O)cc1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.[Na+]
InChIInChI=1S/C19H17ClN4O.C17H12ClN3O2.C11H12ClNO.2C9H11N3O2.C8H7ClO.C8H9N3O2.C5H13NO2.CH3O.2ClH.Na/c1-24(2)18(25)14-5-9-16(10-6-14)22-19-21-12-11-17(23-19)13-3-7-15(20)8-4-13;18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;1-13(2)8-7-11(14)9-3-5-10(12)6-4-9;2*1-14-8(13)6-2-4-7(5-3-6)12-9(10)11;1-6(10)7-2-4-8(9)5-3-7;9-8(10)11-6-3-1-5(2-4-6)7(12)13;1-6(2)5(7-3)8-4;1-2;;;/h3-12H,1-2H3,(H,21,22,23);1-10H,(H,22,23)(H,19,20,21);3-8H,1-2H3;2*2-5H,1H3,(H4,10,11,12);2-5H,1H3;1-4H,(H,12,13)(H4,9,10,11);5H,1-4H3;1H3;2*1H;/q;;;;;;;;-1;;;+1/b;;8-7-;;;;;;;;;
InChIKeyGZXYVBFYYVPLBY-MHIKUHMZSA-N
MW1854.55 g/mol
LogP11.62
Rot. Bonds21

About sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride

sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride (PubChem CID 157076070) has the molecular formula C87H97Cl6N18NaO14 and a molecular weight of 1854.55 g/mol. Its IUPAC name is sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride.

Molecular Properties

Compound Namesodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride
PubChem CID157076070
Molecular FormulaC87H97Cl6N18NaO14
Molecular Weight1854.55 g/mol
Exact Mass1850.55
IUPAC Namesodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride
SMILESCC(=O)c1ccc(Cl)cc1.CN(C)/C=C\C(=O)c1ccc(Cl)cc1.CN(C)C(=O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.COC(=O)c1ccc(N=C(N)N)cc1.COC(=O)c1ccc(N=C(N)N)cc1.COC(OC)N(C)C.C[O-].Cl.Cl.NC(N)=Nc1ccc(C(=O)O)cc1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.[Na+]
InChIInChI=1S/C19H17ClN4O.C17H12ClN3O2.C11H12ClNO.2C9H11N3O2.C8H7ClO.C8H9N3O2.C5H13NO2.CH3O.2ClH.Na/c1-24(2)18(25)14-5-9-16(10-6-14)22-19-21-12-11-17(23-19)13-3-7-15(20)8-4-13;18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;1-13(2)8-7-11(14)9-3-5-10(12)6-4-9;2*1-14-8(13)6-2-4-7(5-3-6)12-9(10)11;1-6(10)7-2-4-8(9)5-3-7;9-8(10)11-6-3-1-5(2-4-6)7(12)13;1-6(2)5(7-3)8-4;1-2;;;/h3-12H,1-2H3,(H,21,22,23);1-10H,(H,22,23)(H,19,20,21);3-8H,1-2H3;2*2-5H,1H3,(H4,10,11,12);2-5H,1H3;1-4H,(H,12,13)(H4,9,10,11);5H,1-4H3;1H3;2*1H;/q;;;;;;;;-1;;;+1/b;;8-7-;;;;;;;;;
InChIKeyGZXYVBFYYVPLBY-MHIKUHMZSA-N
XLogP11.62
TPSA498.47 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001854.55
LogP ≤ 511.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
CID 68901316
4-[[5-[[4-[5-(3-Chlorophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
CID 58834932
4-[[4-(4-Chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide
CID 68899273
4-[[4-(4-Chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-ethylpiperazine-1-carboxamide
CID 69195192
4-[[4-(4-Chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;piperazine-1-carboxamide;hydrochloride
CID 69198185
Ethyl 4-[2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]benzoate;4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]benzoic acid
CID 88255287
sodium;(E)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride
CID 157076071
sodium;1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride
CID 157076072
4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide
CID 157316002
(3R,4Z)-8-chloro-4-(dimethylaminomethylidene)-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;methane
CID 157578179
CID 157581115
CID 157581115
CID 157976516
CID 157976516

Frequently Asked Questions

What is the IUPAC name of sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride?
The IUPAC name of sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride (CID 157076070) is sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride.
What is the SMILES notation for sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride?
The canonical SMILES for sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride is CC(=O)c1ccc(Cl)cc1.CN(C)/C=C\C(=O)c1ccc(Cl)cc1.CN(C)C(=O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.COC(=O)c1ccc(N=C(N)N)cc1.COC(=O)c1ccc(N=C(N)N)cc1.COC(OC)N(C)C.C[O-].Cl.Cl.NC(N)=Nc1ccc(C(=O)O)cc1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.[Na+].
What is the InChIKey of sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride?
The InChIKey is GZXYVBFYYVPLBY-MHIKUHMZSA-N. The full InChI is InChI=1S/C19H17ClN4O.C17H12ClN3O2.C11H12ClNO.2C9H11N3O2.C8H7ClO.C8H9N3O2.C5H13NO2.CH3O.2ClH.Na/c1-24(2)18(25)14-5-9-16(10-6-14)22-19-21-12-11-17(23-19)13-3-7-15(20)8-4-13;18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;1-13(2)8-7-11(14)9-3-5-10(12)6-4-9;2*1-14-8(13)6-2-4-7(5-3-6)12-9(10)11;1-6(10)7-2-4-8(9)5-3-7;9-8(10)11-6-3-1-5(2-4-6)7(12)13;1-6(2)5(7-3)8-4;1-2;;;/h3-12H,1-2H3,(H,21,22,23);1-10H,(H,22,23)(H,19,20,21);3-8H,1-2H3;2*2-5H,1H3,(H4,10,11,12);2-5H,1H3;1-4H,(H,12,13)(H4,9,10,11);5H,1-4H3;1H3;2*1H;/q;;;;;;;;-1;;;+1/b;;8-7-;;;;;;;;;.
What are the key properties of sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride?
sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride has a molecular weight of 1854.55 g/mol, XLogP of 11.62, 21 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(Z)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chlorophenyl)ethanone;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;4-(diaminomethylideneamino)benzoic acid;1,1-dimethoxy-N,N-dimethylmethanamine;methanolate;bis(methyl 4-(diaminomethylideneamino)benzoate);dihydrochloride is sourced from PubChem (CID 157076070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).