dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate

C47H53K2N9O9Si — CID 158178831

About dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate

dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate (PubChem CID 158178831) has the molecular formula C47H53K2N9O9Si and a molecular weight of 994.28 g/mol. Its IUPAC name is dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate.

Molecular Properties

• Compound Name: dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate
• PubChem CID: 158178831
• Molecular Formula: C47H53K2N9O9Si
• Molecular Weight: 994.28 g/mol
• Exact Mass: 993.30
• IUPAC Name: dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate
• SMILES: CC(C)(C)OC(=O)n1cc(C(=O)C#C[Si](C)(C)C)c2cnccc21.Cc1ccccc1CC(N)=[NH2+].Cc1ccccc1Cc1nccc(-c2c[nH]c3ccncc23)n1.O=CO[O-].O=[N+]([O-])[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C19H16N4.C18H22N2O3Si.C9H12N2.CH2O3.2K.NO3.H/c1-13-4-2-3-5-14(13)10-19-21-9-7-18(23-19)16-12-22-17-6-8-20-11-15(16)17;1-18(2,3)23-17(22)20-12-14(13-11-19-9-7-15(13)20)16(21)8-10-24(4,5)6;1-7-4-2-3-5-8(7)6-9(10)11;2-1-4-3;;;2-1(3)4;/h2-9,11-12,22H,10H2,1H3;7,9,11-12H,1-6H3;2-5H,6H2,1H3,(H3,10,11);1,3H;;;;/q;;;;2*+1;2*-1
• InChIKey: WFLJSYCOXGZGLI-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 282.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.28
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate?

The IUPAC name of dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate (CID 158178831) is dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate.

What is the SMILES notation for dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate?

The canonical SMILES for dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate is CC(C)(C)OC(=O)n1cc(C(=O)C#C[Si](C)(C)C)c2cnccc21.Cc1ccccc1CC(N)=[NH2+].Cc1ccccc1Cc1nccc(-c2c[nH]c3ccncc23)n1.O=CO[O-].O=[N+]([O-])[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate?

The InChIKey is WFLJSYCOXGZGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4.C18H22N2O3Si.C9H12N2.CH2O3.2K.NO3.H/c1-13-4-2-3-5-14(13)10-19-21-9-7-18(23-19)16-12-22-17-6-8-20-11-15(16)17;1-18(2,3)23-17(22)20-12-14(13-11-19-9-7-15(13)20)16(21)8-10-24(4,5)6;1-7-4-2-3-5-8(7)6-9(10)11;2-1-4-3;;;2-1(3)4;/h2-9,11-12,22H,10H2,1H3;7,9,11-12H,1-6H3;2-5H,6H2,1H3,(H3,10,11);1,3H;;;;/q;;;;2*+1;2*-1.

What are the key properties of dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate?

dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate has a molecular weight of 994.28 g/mol, XLogP of -0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;[1-amino-2-(2-methylphenyl)ethylidene]azanium;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;hydride;3-[2-[(2-methylphenyl)methyl]pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridine;oxido formate;nitrate is sourced from PubChem (CID 158178831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).