sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride

C65H65ClN12NaO12S- — CID 160954508

About sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride

sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride (PubChem CID 160954508) has the molecular formula C65H65ClN12NaO12S- and a molecular weight of 1296.82 g/mol. Its IUPAC name is sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride
• PubChem CID: 160954508
• Molecular Formula: C65H65ClN12NaO12S-
• Molecular Weight: 1296.82 g/mol
• Exact Mass: 1295.42
• IUPAC Name: sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride
• SMILES: CC(C)=O.CCOC(=O)c1cc(/C=C/c2ccc3cccnc3n2)c[nH]1.CCOC(=O)c1cc(C=O)c[nH]1.Cc1ccc(NS(=O)[O-])cc1.Cc1ccc2cccnc2n1.Cl.Nc1ncccc1C=O.O=C(O)c1cc(/C=C/c2ccc3cccnc3n2)c[nH]1.[Na+].[OH-]
• InChI: InChI=1S/C17H15N3O2.C15H11N3O2.C9H8N2.C8H9NO3.C7H9NO2S.C6H6N2O.C3H6O.ClH.Na.H2O/c1-2-22-17(21)15-10-12(11-19-15)5-7-14-8-6-13-4-3-9-18-16(13)20-14;19-15(20)13-8-10(9-17-13)3-5-12-6-4-11-2-1-7-16-14(11)18-12;1-7-4-5-8-3-2-6-10-9(8)11-7;1-2-12-8(11)7-3-6(5-10)4-9-7;1-6-2-4-7(5-3-6)8-11(9)10;7-6-5(4-9)2-1-3-8-6;1-3(2)4;;;/h3-11,19H,2H2,1H3;1-9,17H,(H,19,20);2-6H,1H3;3-5,9H,2H2,1H3;2-5,8H,1H3,(H,9,10);1-4H,(H2,7,8);1-2H3;1H;;1H2/q;;;;;;;;+1;/p-2/b7-5+;5-3+
• InChIKey: PXGKVKRSXXNRFN-YAEGQMOSSA-L
• XLogP: 8.60
• TPSA: 386.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1296.82
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride?

The IUPAC name of sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride (CID 160954508) is sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride.

What is the SMILES notation for sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride?

The canonical SMILES for sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride is CC(C)=O.CCOC(=O)c1cc(/C=C/c2ccc3cccnc3n2)c[nH]1.CCOC(=O)c1cc(C=O)c[nH]1.Cc1ccc(NS(=O)[O-])cc1.Cc1ccc2cccnc2n1.Cl.Nc1ncccc1C=O.O=C(O)c1cc(/C=C/c2ccc3cccnc3n2)c[nH]1.[Na+].[OH-].

What is the InChIKey of sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride?

The InChIKey is PXGKVKRSXXNRFN-YAEGQMOSSA-L. The full InChI is InChI=1S/C17H15N3O2.C15H11N3O2.C9H8N2.C8H9NO3.C7H9NO2S.C6H6N2O.C3H6O.ClH.Na.H2O/c1-2-22-17(21)15-10-12(11-19-15)5-7-14-8-6-13-4-3-9-18-16(13)20-14;19-15(20)13-8-10(9-17-13)3-5-12-6-4-11-2-1-7-16-14(11)18-12;1-7-4-5-8-3-2-6-10-9(8)11-7;1-2-12-8(11)7-3-6(5-10)4-9-7;1-6-2-4-7(5-3-6)8-11(9)10;7-6-5(4-9)2-1-3-8-6;1-3(2)4;;;/h3-11,19H,2H2,1H3;1-9,17H,(H,19,20);2-6H,1H3;3-5,9H,2H2,1H3;2-5,8H,1H3,(H,9,10);1-4H,(H2,7,8);1-2H3;1H;;1H2/q;;;;;;;;+1;/p-2/b7-5+;5-3+;;;;;;;;.

What are the key properties of sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride?

sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride has a molecular weight of 1296.82 g/mol, XLogP of 8.60, 13 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-aminopyridine-3-carbaldehyde;ethyl 4-formyl-1H-pyrrole-2-carboxylate;ethyl 4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylate;2-methyl-1,8-naphthyridine;1-methyl-4-(sulfinatoamino)benzene;4-[(E)-2-(1,8-naphthyridin-2-yl)ethenyl]-1H-pyrrole-2-carboxylic acid;propan-2-one;hydroxide;hydrochloride is sourced from PubChem (CID 160954508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).