N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one

C31H26N2O6 — CID 139201409

IUPACN,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
SMILESCN(C)c1cc[nH+]cc1.O=C1O[C@@H](O)c2cccc3cccc1c23.O=Cc1cccc2cccc(C(=O)[O-])c12
InChIInChI=1S/2C12H8O3.C7H10N2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11;13-7-9-5-1-3-8-4-2-6-10(11(8)9)12(14)15;1-9(2)7-3-5-8-6-4-7/h1-6,11,13H;1-7H,(H,14,15);3-6H,1-2H3/t11-;;/m1../s1
InChIKeyZEMLWMDJSOIVIC-NVJADKKVSA-N
MW522.56 g/mol
LogP3.58
Rot. Bonds3

About N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one

N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one (PubChem CID 139201409) has the molecular formula C31H26N2O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one.

Molecular Properties

Compound NameN,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
PubChem CID139201409
Molecular FormulaC31H26N2O6
Molecular Weight522.56 g/mol
Exact Mass522.18
IUPAC NameN,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
SMILESCN(C)c1cc[nH+]cc1.O=C1O[C@@H](O)c2cccc3cccc1c23.O=Cc1cccc2cccc(C(=O)[O-])c12
InChIInChI=1S/2C12H8O3.C7H10N2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11;13-7-9-5-1-3-8-4-2-6-10(11(8)9)12(14)15;1-9(2)7-3-5-8-6-4-7/h1-6,11,13H;1-7H,(H,14,15);3-6H,1-2H3/t11-;;/m1../s1
InChIKeyZEMLWMDJSOIVIC-NVJADKKVSA-N
XLogP3.58
TPSA121.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one with MolForge

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Launch Full Analysis

Related Compounds

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8-acetylnaphthalene-1-carbaldehyde
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5-(dimethylamino)-3-hydroxy-3H-2-benzofuran-1-one
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(4S)-4-[di(propan-2-yl)amino]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
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3-(N-[4-[4-(dimethylamino)-N-(3-oxo-1H-2-benzofuran-1-yl)anilino]phenyl]anilino)-3H-2-benzofuran-1-one
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sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine
CID 139147116
3-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3H-2-benzofuran-1-one
CID 91824416
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CID 167170412
8-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)naphthalene-1-carboxylate
CID 4311862
tris(8-bromonaphthalene-1-carboxylate);indium(3+)
CID 22604448

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The IUPAC name of N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one (CID 139201409) is N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one.
What is the SMILES notation for N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The canonical SMILES for N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one is CN(C)c1cc[nH+]cc1.O=C1O[C@@H](O)c2cccc3cccc1c23.O=Cc1cccc2cccc(C(=O)[O-])c12.
What is the InChIKey of N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
The InChIKey is ZEMLWMDJSOIVIC-NVJADKKVSA-N. The full InChI is InChI=1S/2C12H8O3.C7H10N2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11;13-7-9-5-1-3-8-4-2-6-10(11(8)9)12(14)15;1-9(2)7-3-5-8-6-4-7/h1-6,11,13H;1-7H,(H,14,15);3-6H,1-2H3/t11-;;/m1../s1.
What are the key properties of N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one?
N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one has a molecular weight of 522.56 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpyridin-1-ium-4-amine;8-formylnaphthalene-1-carboxylate;(4R)-4-hydroxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one is sourced from PubChem (CID 139201409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).