2-Anthracenecarboxamide, N-(2-methylphenyl)-3-(phosphonooxy)-, sodium salt (1:2)

C22H18NNa2O5P — CID 131864598

IUPAC—
SMILESCc1ccccc1NC(=O)c1cc2cc3ccccc3cc2cc1OP(=O)(O)O.[Na].[Na]
InChIInChI=1S/C22H18NO5P.2Na/c1-14-6-2-5-9-20(14)23-22(24)19-12-17-10-15-7-3-4-8-16(15)11-18(17)13-21(19)28-29(25,26)27;;/h2-13H,1H3,(H,23,24)(H2,25,26,27);;
InChIKeySZSAZOSJYFLPRB-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.26
Rot. Bonds4

About 2-Anthracenecarboxamide, N-(2-methylphenyl)-3-(phosphonooxy)-, sodium salt (1:2)

2-Anthracenecarboxamide, N-(2-methylphenyl)-3-(phosphonooxy)-, sodium salt (1:2) (PubChem CID 131864598) has the molecular formula C22H18NNa2O5P and a molecular weight of 453.34 g/mol.

Molecular Properties

Compound Name2-Anthracenecarboxamide, N-(2-methylphenyl)-3-(phosphonooxy)-, sodium salt (1:2)
PubChem CID131864598
Molecular FormulaC22H18NNa2O5P
Molecular Weight453.34 g/mol
Exact Mass453.07
IUPAC Name—
SMILESCc1ccccc1NC(=O)c1cc2cc3ccccc3cc2cc1OP(=O)(O)O.[Na].[Na]
InChIInChI=1S/C22H18NO5P.2Na/c1-14-6-2-5-9-20(14)23-22(24)19-12-17-10-15-7-3-4-8-16(15)11-18(17)13-21(19)28-29(25,26)27;;/h2-13H,1H3,(H,23,24)(H2,25,26,27);;
InChIKeySZSAZOSJYFLPRB-UHFFFAOYSA-N
XLogP4.26
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylphenyl)-3-[2-oxo-2-(propylamino)ethoxy]naphthalene-2-carboxamide
CID 7893630
CID 131880000
CID 131880000
[3-[(4-chloro-2-methylphenyl)carbamoyl]naphthalen-2-yl] methyl hydrogen phosphate
CID 123775354
3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 7893624
N-(2-methylphenyl)-3-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]naphthalene-2-carboxamide
CID 52891651
N-(2-methylphenyl)-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]naphthalene-2-carboxamide
CID 17453522
3-[2-(furan-2-ylmethylamino)-2-oxoethoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 7893615
N-(2-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]naphthalene-2-carboxamide
CID 7893620
3-[2-(2,3-dimethylanilino)-2-oxoethoxy]-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 26217134
N-(4-fluoro-2-methylphenyl)-3-methoxynaphthalene-2-carboxamide
CID 7924533
3-methoxy-N-[5-[(3-methoxynaphthalene-2-carbonyl)amino]naphthalen-1-yl]naphthalene-2-carboxamide
CID 5082580
N-(2-methylphenyl)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]naphthalene-2-carboxamide
CID 7893632

Frequently Asked Questions

What is the IUPAC name of 2-Anthracenecarboxamide, N-(2-methylphenyl)-3-(phosphonooxy)-, sodium salt (1:2)?
The IUPAC name of 2-Anthracenecarboxamide, N-(2-methylphenyl)-3-(phosphonooxy)-, sodium salt (1:2) (CID 131864598) is not available.
What is the SMILES notation for 2-Anthracenecarboxamide, N-(2-methylphenyl)-3-(phosphonooxy)-, sodium salt (1:2)?
The canonical SMILES for 2-Anthracenecarboxamide, N-(2-methylphenyl)-3-(phosphonooxy)-, sodium salt (1:2) is Cc1ccccc1NC(=O)c1cc2cc3ccccc3cc2cc1OP(=O)(O)O.[Na].[Na].
What is the InChIKey of 2-Anthracenecarboxamide, N-(2-methylphenyl)-3-(phosphonooxy)-, sodium salt (1:2)?
The InChIKey is SZSAZOSJYFLPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18NO5P.2Na/c1-14-6-2-5-9-20(14)23-22(24)19-12-17-10-15-7-3-4-8-16(15)11-18(17)13-21(19)28-29(25,26)27;;/h2-13H,1H3,(H,23,24)(H2,25,26,27);;.
What are the key properties of 2-Anthracenecarboxamide, N-(2-methylphenyl)-3-(phosphonooxy)-, sodium salt (1:2)?
2-Anthracenecarboxamide, N-(2-methylphenyl)-3-(phosphonooxy)-, sodium salt (1:2) has a molecular weight of 453.34 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Anthracenecarboxamide, N-(2-methylphenyl)-3-(phosphonooxy)-, sodium salt (1:2) is sourced from PubChem (CID 131864598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).