magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride

C126H137Cl5FMgN18NaO13SSi2 — CID 161228029

About magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride

magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride (PubChem CID 161228029) has the molecular formula C126H137Cl5FMgN18NaO13SSi2 and a molecular weight of 2443.39 g/mol. Its IUPAC name is magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride.

Molecular Properties

• Compound Name: magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride
• PubChem CID: 161228029
• Molecular Formula: C126H137Cl5FMgN18NaO13SSi2
• Molecular Weight: 2443.39 g/mol
• Exact Mass: 2438.80
• IUPAC Name: magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride
• SMILES: COc1ccc(C(O)c2cccc(N)c2)c2ccccc12.COc1ccc(C=O)c2ccccc12.C[Si](C)(C)N(c1c[c-]ccc1)[Si](C)(C)C.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl.Cl.NCC1CC1.NCCNCCN.O=S(Cl)Cl.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccc(OC)c4ccccc34)ccc2F)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)c3ccc(OC)c4ccccc34)c2)c1.[Cl-].[Mg+2].[Na+].[OH-]
• InChI: InChI=1S/C34H30FN5O2.C30H24N4O3.C18H17NO2.C12H9N3O2.C12H22NSi2.C12H10O2.C4H13N3.C4H9N.Cl2OS.3ClH.Mg.Na.H2O/c1-21-17-31(40(39-21)25-8-6-7-24(19-25)36-2)34(41)38-30-18-23(13-15-29(30)35)33(37-20-22-11-12-22)28-14-16-32(42-3)27-10-5-4-9-26(27)28;1-19-16-27(34(33-19)23-11-7-9-21(18-23)31-2)30(36)32-22-10-6-8-20(17-22)29(35)26-14-15-28(37-3)25-13-5-4-12-24(25)26;1-21-17-10-9-16(14-7-2-3-8-15(14)17)18(20)12-5-4-6-13(19)11-12;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;1-14(2,3)13(15(4,5)6)12-10-8-7-9-11-12;1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12;5-1-3-7-4-2-6;5-3-4-1-2-4;1-4(2)3;;;;;;/h4-10,13-19,22,33,37H,11-12,20H2,1,3H3,(H,38,41);4-18,29,35H,1,3H3,(H,32,36);2-11,18,20H,19H2,1H3;2-6H,1H3,(H,16,17);7-8,10-11H,1-6H3;2-8H,1H3;7H,1-6H2;4H,1-3,5H2;;3*1H;;;1H2/q;;;;-1;;;;;;;;+2;+1;/p-2
• InChIKey: UTOKGHRPHQOICX-UHFFFAOYSA-L
• XLogP: 19.67
• TPSA: 454.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2443.39
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride?

The IUPAC name of magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride (CID 161228029) is magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride.

What is the SMILES notation for magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride?

The canonical SMILES for magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride is COc1ccc(C(O)c2cccc(N)c2)c2ccccc12.COc1ccc(C=O)c2ccccc12.C[Si](C)(C)N(c1c[c-]ccc1)[Si](C)(C)C.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl.Cl.NCC1CC1.NCCNCCN.O=S(Cl)Cl.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccc(OC)c4ccccc34)ccc2F)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(O)c3ccc(OC)c4ccccc34)c2)c1.[Cl-].[Mg+2].[Na+].[OH-].

What is the InChIKey of magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride?

The InChIKey is UTOKGHRPHQOICX-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H30FN5O2.C30H24N4O3.C18H17NO2.C12H9N3O2.C12H22NSi2.C12H10O2.C4H13N3.C4H9N.Cl2OS.3ClH.Mg.Na.H2O/c1-21-17-31(40(39-21)25-8-6-7-24(19-25)36-2)34(41)38-30-18-23(13-15-29(30)35)33(37-20-22-11-12-22)28-14-16-32(42-3)27-10-5-4-9-26(27)28;1-19-16-27(34(33-19)23-11-7-9-21(18-23)31-2)30(36)32-22-10-6-8-20(17-22)29(35)26-14-15-28(37-3)25-13-5-4-12-24(25)26;1-21-17-10-9-16(14-7-2-3-8-15(14)17)18(20)12-5-4-6-13(19)11-12;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;1-14(2,3)13(15(4,5)6)12-10-8-7-9-11-12;1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12;5-1-3-7-4-2-6;5-3-4-1-2-4;1-4(2)3;;;;;;/h4-10,13-19,22,33,37H,11-12,20H2,1,3H3,(H,38,41);4-18,29,35H,1,3H3,(H,32,36);2-11,18,20H,19H2,1H3;2-6H,1H3,(H,16,17);7-8,10-11H,1-6H3;2-8H,1H3;7H,1-6H2;4H,1-3,5H2;;3*1H;;;1H2/q;;;;-1;;;;;;;;+2;+1;/p-2.

What are the key properties of magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride?

magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride has a molecular weight of 2443.39 g/mol, XLogP of 19.67, 30 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;(3-aminophenyl)-(4-methoxynaphthalen-1-yl)methanol;N,N-bis(trimethylsilyl)aniline;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;N-[5-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[3-[hydroxy-(4-methoxynaphthalen-1-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;4-methoxynaphthalene-1-carbaldehyde;thionyl dichloride;chloride;hydroxide;dihydrochloride is sourced from PubChem (CID 161228029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).