acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride

C97H120Cl4N18O15Zn — CID 158107324

IUPACacetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride
SMILESCC(=O)O.ClCCN1CCCCC1.Nc1cc(OCCN2CCCCC2)ccc1NC(=O)c1cc2ccccc2nc1Cl.Nc1ccc(O)cc1[N+](=O)[O-].Nc1ccc(OCCN2CCCCC2)cc1N.Nc1ccc(OCCN2CCCCC2)cc1[N+](=O)[O-].O=C(O)c1cc2ccccc2[nH+]c1Cl.O=c1[nH]c2ccccc2cc1-c1nc2ccc(OCCN3CCCCC3)cc2[nH]1.[Cl-].[Zn]
InChIInChI=1S/C23H25ClN4O2.C23H24N4O2.C13H19N3O3.C13H21N3O.C10H6ClNO2.C7H14ClN.C6H6N2O3.C2H4O2.ClH.Zn/c24-22-18(14-16-6-2-3-7-20(16)26-22)23(29)27-21-9-8-17(15-19(21)25)30-13-12-28-10-4-1-5-11-28;28-23-18(14-16-6-2-3-7-19(16)26-23)22-24-20-9-8-17(15-21(20)25-22)29-13-12-27-10-4-1-5-11-27;14-12-5-4-11(10-13(12)16(17)18)19-9-8-15-6-2-1-3-7-15;14-12-5-4-11(10-13(12)15)17-9-8-16-6-2-1-3-7-16;11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9;8-4-7-9-5-2-1-3-6-9;7-5-2-1-4(9)3-6(5)8(10)11;1-2(3)4;;/h2-3,6-9,14-15H,1,4-5,10-13,25H2,(H,27,29);2-3,6-9,14-15H,1,4-5,10-13H2,(H,24,25)(H,26,28);4-5,10H,1-3,6-9,14H2;4-5,10H,1-3,6-9,14-15H2;1-5H,(H,13,14);1-7H2;1-3,9H,7H2;1H3,(H,3,4);1H;
InChIKeyXTWJGTYPQDJGGW-UHFFFAOYSA-N
MW1985.34 g/mol
LogP13.97
Rot. Bonds24

About acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride

acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride (PubChem CID 158107324) has the molecular formula C97H120Cl4N18O15Zn and a molecular weight of 1985.34 g/mol. Its IUPAC name is acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride.

Molecular Properties

Compound Nameacetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride
PubChem CID158107324
Molecular FormulaC97H120Cl4N18O15Zn
Molecular Weight1985.34 g/mol
Exact Mass1980.72
IUPAC Nameacetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride
SMILESCC(=O)O.ClCCN1CCCCC1.Nc1cc(OCCN2CCCCC2)ccc1NC(=O)c1cc2ccccc2nc1Cl.Nc1ccc(O)cc1[N+](=O)[O-].Nc1ccc(OCCN2CCCCC2)cc1N.Nc1ccc(OCCN2CCCCC2)cc1[N+](=O)[O-].O=C(O)c1cc2ccccc2[nH+]c1Cl.O=c1[nH]c2ccccc2cc1-c1nc2ccc(OCCN3CCCCC3)cc2[nH]1.[Cl-].[Zn]
InChIInChI=1S/C23H25ClN4O2.C23H24N4O2.C13H19N3O3.C13H21N3O.C10H6ClNO2.C7H14ClN.C6H6N2O3.C2H4O2.ClH.Zn/c24-22-18(14-16-6-2-3-7-20(16)26-22)23(29)27-21-9-8-17(15-19(21)25)30-13-12-28-10-4-1-5-11-28;28-23-18(14-16-6-2-3-7-19(16)26-23)22-24-20-9-8-17(15-21(20)25-22)29-13-12-27-10-4-1-5-11-27;14-12-5-4-11(10-13(12)16(17)18)19-9-8-15-6-2-1-3-7-15;14-12-5-4-11(10-13(12)15)17-9-8-16-6-2-1-3-7-16;11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9;8-4-7-9-5-2-1-3-6-9;7-5-2-1-4(9)3-6(5)8(10)11;1-2(3)4;;/h2-3,6-9,14-15H,1,4-5,10-13,25H2,(H,27,29);2-3,6-9,14-15H,1,4-5,10-13H2,(H,24,25)(H,26,28);4-5,10H,1-3,6-9,14H2;4-5,10H,1-3,6-9,14-15H2;1-5H,(H,13,14);1-7H2;1-3,9H,7H2;1H3,(H,3,4);1H;
InChIKeyXTWJGTYPQDJGGW-UHFFFAOYSA-N
XLogP13.97
TPSA482.00 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001985.34
LogP ≤ 513.97
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride?
The IUPAC name of acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride (CID 158107324) is acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride.
What is the SMILES notation for acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride?
The canonical SMILES for acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride is CC(=O)O.ClCCN1CCCCC1.Nc1cc(OCCN2CCCCC2)ccc1NC(=O)c1cc2ccccc2nc1Cl.Nc1ccc(O)cc1[N+](=O)[O-].Nc1ccc(OCCN2CCCCC2)cc1N.Nc1ccc(OCCN2CCCCC2)cc1[N+](=O)[O-].O=C(O)c1cc2ccccc2[nH+]c1Cl.O=c1[nH]c2ccccc2cc1-c1nc2ccc(OCCN3CCCCC3)cc2[nH]1.[Cl-].[Zn].
What is the InChIKey of acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride?
The InChIKey is XTWJGTYPQDJGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2.C23H24N4O2.C13H19N3O3.C13H21N3O.C10H6ClNO2.C7H14ClN.C6H6N2O3.C2H4O2.ClH.Zn/c24-22-18(14-16-6-2-3-7-20(16)26-22)23(29)27-21-9-8-17(15-19(21)25)30-13-12-28-10-4-1-5-11-28;28-23-18(14-16-6-2-3-7-19(16)26-23)22-24-20-9-8-17(15-21(20)25-22)29-13-12-27-10-4-1-5-11-27;14-12-5-4-11(10-13(12)16(17)18)19-9-8-15-6-2-1-3-7-15;14-12-5-4-11(10-13(12)15)17-9-8-16-6-2-1-3-7-16;11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9;8-4-7-9-5-2-1-3-6-9;7-5-2-1-4(9)3-6(5)8(10)11;1-2(3)4;;/h2-3,6-9,14-15H,1,4-5,10-13,25H2,(H,27,29);2-3,6-9,14-15H,1,4-5,10-13H2,(H,24,25)(H,26,28);4-5,10H,1-3,6-9,14H2;4-5,10H,1-3,6-9,14-15H2;1-5H,(H,13,14);1-7H2;1-3,9H,7H2;1H3,(H,3,4);1H;.
What are the key properties of acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride?
acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride has a molecular weight of 1985.34 g/mol, XLogP of 13.97, 24 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-amino-3-nitrophenol;N-[2-amino-4-(2-piperidin-1-ylethoxy)phenyl]-2-chloroquinoline-3-carboxamide;1-(2-chloroethyl)piperidine;2-chloroquinolin-1-ium-3-carboxylic acid;2-nitro-4-(2-piperidin-1-ylethoxy)aniline;4-(2-piperidin-1-ylethoxy)benzene-1,2-diamine;3-[6-(2-piperidin-1-ylethoxy)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;zinc;chloride is sourced from PubChem (CID 158107324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).