trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride

C20H29NNa3O5P — CID 173345826

IUPACtrisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride
SMILESCN(CCCC(C(=O)O)P(=O)(O)O)Cc1cccc(Cc2ccccc2)c1.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H26NO5P.3Na.3H/c1-21(12-6-11-19(20(22)23)27(24,25)26)15-18-10-5-9-17(14-18)13-16-7-3-2-4-8-16;;;;;;/h2-5,7-10,14,19H,6,11-13,15H2,1H3,(H,22,23)(H2,24,25,26);;;;;;/q;3*+1;3*-1
InChIKeySLQZSPRJQOKNJC-UHFFFAOYSA-N
MW463.40 g/mol
LogP-5.53
Rot. Bonds10

About trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride

trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride (PubChem CID 173345826) has the molecular formula C20H29NNa3O5P and a molecular weight of 463.40 g/mol. Its IUPAC name is trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride.

Molecular Properties

Compound Nametrisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride
PubChem CID173345826
Molecular FormulaC20H29NNa3O5P
Molecular Weight463.40 g/mol
Exact Mass463.15
IUPAC Nametrisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride
SMILESCN(CCCC(C(=O)O)P(=O)(O)O)Cc1cccc(Cc2ccccc2)c1.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H26NO5P.3Na.3H/c1-21(12-6-11-19(20(22)23)27(24,25)26)15-18-10-5-9-17(14-18)13-16-7-3-2-4-8-16;;;;;;/h2-5,7-10,14,19H,6,11-13,15H2,1H3,(H,22,23)(H2,24,25,26);;;;;;/q;3*+1;3*-1
InChIKeySLQZSPRJQOKNJC-UHFFFAOYSA-N
XLogP-5.53
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 5-5.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride?
The IUPAC name of trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride (CID 173345826) is trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride.
What is the SMILES notation for trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride?
The canonical SMILES for trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride is CN(CCCC(C(=O)O)P(=O)(O)O)Cc1cccc(Cc2ccccc2)c1.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride?
The InChIKey is SLQZSPRJQOKNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO5P.3Na.3H/c1-21(12-6-11-19(20(22)23)27(24,25)26)15-18-10-5-9-17(14-18)13-16-7-3-2-4-8-16;;;;;;/h2-5,7-10,14,19H,6,11-13,15H2,1H3,(H,22,23)(H2,24,25,26);;;;;;/q;3*+1;3*-1.
What are the key properties of trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride?
trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride has a molecular weight of 463.40 g/mol, XLogP of -5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-[(3-benzylphenyl)methyl-methylamino]-2-phosphonopentanoic acid;hydride is sourced from PubChem (CID 173345826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).