azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate

C131H151Cl4N25O31P+ — CID 159512242

IUPACazane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate
SMILESCCOCC(=O)N(CCCC(=O)OC)c1c(N)cnc2ccccc12.CCOCC(=O)O.CCOCc1nc2c(N)nc3ccccc3c2n1CCCC(=O)OC.CCOCc1nc2c[n+](O)c3ccccc3c2n1CCCC(=O)OC.CCOCc1nc2cnc3ccccc3c2n1CCCC(=O)OC.COC(=O)CCCNc1c(N)cnc2ccccc12.COC(=O)CCCNc1c([N+](=O)[O-])cnc2ccccc12.N.O.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1cnc2ccccc2c1Cl.O=c1c([N+](=O)[O-])c[nH]c2ccccc12.O=c1cc[nH]c2ccccc12
InChIInChI=1S/C18H22N4O3.C18H22N3O4.C18H23N3O4.C18H21N3O3.C14H15N3O4.C14H17N3O2.C9H5ClN2O2.C9H6N2O3.C9H7NO.C4H8O3.Cl3OP.H3N.H2O/c1-3-25-11-14-21-16-17(22(14)10-6-9-15(23)24-2)12-7-4-5-8-13(12)20-18(16)19;1-3-25-12-16-19-14-11-21(23)15-8-5-4-7-13(15)18(14)20(16)10-6-9-17(22)24-2;1-3-25-12-16(22)21(10-6-9-17(23)24-2)18-13-7-4-5-8-15(13)20-11-14(18)19;1-3-24-12-16-20-15-11-19-14-8-5-4-7-13(14)18(15)21(16)10-6-9-17(22)23-2;1-21-13(18)7-4-8-15-14-10-5-2-3-6-11(10)16-9-12(14)17(19)20;1-19-13(18)7-4-8-16-14-10-5-2-3-6-12(10)17-9-11(14)15;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14;11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-7-3-4(5)6;1-5(2,3)4;;/h4-5,7-8H,3,6,9-11H2,1-2H3,(H2,19,20);4-5,7-8,11,23H,3,6,9-10,12H2,1-2H3;4-5,7-8,11H,3,6,9-10,12,19H2,1-2H3;4-5,7-8,11H,3,6,9-10,12H2,1-2H3;2-3,5-6,9H,4,7-8H2,1H3,(H,15,16);2-3,5-6,9H,4,7-8,15H2,1H3,(H,16,17);1-5H;1-5H,(H,10,12);1-6H,(H,10,11);2-3H2,1H3,(H,5,6);;1H3;1H2/q;+1;;;;;;;;;;;
InChIKeyBZJBEDUTEMZMMP-UHFFFAOYSA-N
MW2744.58 g/mol
LogP22.78
Rot. Bonds45

About azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate

azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate (PubChem CID 159512242) has the molecular formula C131H151Cl4N25O31P+ and a molecular weight of 2744.58 g/mol. Its IUPAC name is azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate.

Molecular Properties

Compound Nameazane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate
PubChem CID159512242
Molecular FormulaC131H151Cl4N25O31P+
Molecular Weight2744.58 g/mol
Exact Mass2740.95
IUPAC Nameazane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate
SMILESCCOCC(=O)N(CCCC(=O)OC)c1c(N)cnc2ccccc12.CCOCC(=O)O.CCOCc1nc2c(N)nc3ccccc3c2n1CCCC(=O)OC.CCOCc1nc2c[n+](O)c3ccccc3c2n1CCCC(=O)OC.CCOCc1nc2cnc3ccccc3c2n1CCCC(=O)OC.COC(=O)CCCNc1c(N)cnc2ccccc12.COC(=O)CCCNc1c([N+](=O)[O-])cnc2ccccc12.N.O.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1cnc2ccccc2c1Cl.O=c1c([N+](=O)[O-])c[nH]c2ccccc12.O=c1cc[nH]c2ccccc12
InChIInChI=1S/C18H22N4O3.C18H22N3O4.C18H23N3O4.C18H21N3O3.C14H15N3O4.C14H17N3O2.C9H5ClN2O2.C9H6N2O3.C9H7NO.C4H8O3.Cl3OP.H3N.H2O/c1-3-25-11-14-21-16-17(22(14)10-6-9-15(23)24-2)12-7-4-5-8-13(12)20-18(16)19;1-3-25-12-16-19-14-11-21(23)15-8-5-4-7-13(15)18(14)20(16)10-6-9-17(22)24-2;1-3-25-12-16(22)21(10-6-9-17(23)24-2)18-13-7-4-5-8-15(13)20-11-14(18)19;1-3-24-12-16-20-15-11-19-14-8-5-4-7-13(14)18(15)21(16)10-6-9-17(22)23-2;1-21-13(18)7-4-8-15-14-10-5-2-3-6-11(10)16-9-12(14)17(19)20;1-19-13(18)7-4-8-16-14-10-5-2-3-6-12(10)17-9-11(14)15;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14;11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-7-3-4(5)6;1-5(2,3)4;;/h4-5,7-8H,3,6,9-11H2,1-2H3,(H2,19,20);4-5,7-8,11,23H,3,6,9-10,12H2,1-2H3;4-5,7-8,11H,3,6,9-10,12,19H2,1-2H3;4-5,7-8,11H,3,6,9-10,12H2,1-2H3;2-3,5-6,9H,4,7-8H2,1H3,(H,15,16);2-3,5-6,9H,4,7-8,15H2,1H3,(H,16,17);1-5H;1-5H,(H,10,12);1-6H,(H,10,11);2-3H2,1H3,(H,5,6);;1H3;1H2/q;+1;;;;;;;;;;;
InChIKeyBZJBEDUTEMZMMP-UHFFFAOYSA-N
XLogP22.78
TPSA797.30 Ų
H-Bond Donors10
H-Bond Acceptors47
Rotatable Bonds45
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002744.58
LogP ≤ 522.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate?
The IUPAC name of azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate (CID 159512242) is azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate.
What is the SMILES notation for azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate?
The canonical SMILES for azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate is CCOCC(=O)N(CCCC(=O)OC)c1c(N)cnc2ccccc12.CCOCC(=O)O.CCOCc1nc2c(N)nc3ccccc3c2n1CCCC(=O)OC.CCOCc1nc2c[n+](O)c3ccccc3c2n1CCCC(=O)OC.CCOCc1nc2cnc3ccccc3c2n1CCCC(=O)OC.COC(=O)CCCNc1c(N)cnc2ccccc12.COC(=O)CCCNc1c([N+](=O)[O-])cnc2ccccc12.N.O.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1cnc2ccccc2c1Cl.O=c1c([N+](=O)[O-])c[nH]c2ccccc12.O=c1cc[nH]c2ccccc12.
What is the InChIKey of azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate?
The InChIKey is BZJBEDUTEMZMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.C18H22N3O4.C18H23N3O4.C18H21N3O3.C14H15N3O4.C14H17N3O2.C9H5ClN2O2.C9H6N2O3.C9H7NO.C4H8O3.Cl3OP.H3N.H2O/c1-3-25-11-14-21-16-17(22(14)10-6-9-15(23)24-2)12-7-4-5-8-13(12)20-18(16)19;1-3-25-12-16-19-14-11-21(23)15-8-5-4-7-13(15)18(14)20(16)10-6-9-17(22)24-2;1-3-25-12-16(22)21(10-6-9-17(23)24-2)18-13-7-4-5-8-15(13)20-11-14(18)19;1-3-24-12-16-20-15-11-19-14-8-5-4-7-13(14)18(15)21(16)10-6-9-17(22)23-2;1-21-13(18)7-4-8-15-14-10-5-2-3-6-11(10)16-9-12(14)17(19)20;1-19-13(18)7-4-8-16-14-10-5-2-3-6-12(10)17-9-11(14)15;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14;11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-7-3-4(5)6;1-5(2,3)4;;/h4-5,7-8H,3,6,9-11H2,1-2H3,(H2,19,20);4-5,7-8,11,23H,3,6,9-10,12H2,1-2H3;4-5,7-8,11H,3,6,9-10,12,19H2,1-2H3;4-5,7-8,11H,3,6,9-10,12H2,1-2H3;2-3,5-6,9H,4,7-8H2,1H3,(H,15,16);2-3,5-6,9H,4,7-8,15H2,1H3,(H,16,17);1-5H;1-5H,(H,10,12);1-6H,(H,10,11);2-3H2,1H3,(H,5,6);;1H3;1H2/q;+1;;;;;;;;;;;.
What are the key properties of azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate?
azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate has a molecular weight of 2744.58 g/mol, XLogP of 22.78, 45 rotatable bonds, 10 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-chloro-3-nitroquinoline;2-ethoxyacetic acid;methyl 4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-aminoquinolin-4-yl)amino]butanoate;methyl 4-[(3-aminoquinolin-4-yl)-(2-ethoxyacetyl)amino]butanoate;methyl 4-[2-(ethoxymethyl)-5-hydroxyimidazo[4,5-c]quinolin-5-ium-1-yl]butanoate;methyl 4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butanoate;methyl 4-[(3-nitroquinolin-4-yl)amino]butanoate;3-nitro-1H-quinolin-4-one;phosphoryl trichloride;1H-quinolin-4-one;hydrate is sourced from PubChem (CID 159512242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).