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;methane;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
C66H69ClN12NaO12S- — CID 159727958
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACsodium;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;methane;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
SMILESC.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-]
InChIInChI=1S/C17H15N3O2.C15H11N3O2.C9H8N2.C8H9NO3.C7H9NO2S.C6H6N2O.C3H6O.CH4.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;1H4;1H;;1H2/q;;;;;;;;;+1;/p-2/b7-5+;5-3+;;;;;;;;;
InChIKeyUWDWYNOIFJZBPO-MKFFCXCPSA-L
MW1312.86 g/mol
LogP9.23
Rot. Bonds13
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;methane;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;methane;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 159727958) has the molecular formula C66H69ClN12NaO12S- and a molecular weight of 1312.86 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;methane;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;methane;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 | 159727958 |
| Molecular Formula | C66H69ClN12NaO12S- |
| Molecular Weight | 1312.86 g/mol |
| Exact Mass | 1311.45 |
| 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;methane;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 | C.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.CH4.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;1H4;1H;;1H2/q;;;;;;;;;+1;/p-2/b7-5+;5-3+;;;;;;;;; |
| InChIKey | UWDWYNOIFJZBPO-MKFFCXCPSA-L |
| XLogP | 9.23 |
| TPSA | 386.89 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 93 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1312.86 |
| LogP ≤ 5 | 9.23 |
| 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;methane;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;methane;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 159727958) 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;methane;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;methane;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;methane;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 C.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;methane;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 UWDWYNOIFJZBPO-MKFFCXCPSA-L. The full InChI is InChI=1S/C17H15N3O2.C15H11N3O2.C9H8N2.C8H9NO3.C7H9NO2S.C6H6N2O.C3H6O.CH4.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;1H4;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;methane;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;methane;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 1312.86 g/mol, XLogP of 9.23, 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;methane;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 159727958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159727958 — identifiers, structure, computed properties (public domain)
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