zinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron

C32H56N2O10Zn — CID 71587853

IUPACzinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron
SMILESCCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].CCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[H+].[H+].[Zn+2]
InChIInChI=1S/2C16H29NO5.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-14(18)17-13(16(21)22)12-15(19)20;/h2*13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22);/q;;+2/p-2/t2*13-;/m00./s1
InChIKeyYDLIIQNHXUAITG-DHHADUQMSA-L
MW694.19 g/mol
LogP0.79
Rot. Bonds28

About zinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron

zinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron (PubChem CID 71587853) has the molecular formula C32H56N2O10Zn and a molecular weight of 694.19 g/mol. Its IUPAC name is zinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron.

Molecular Properties

Compound Namezinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron
PubChem CID71587853
Molecular FormulaC32H56N2O10Zn
Molecular Weight694.19 g/mol
Exact Mass692.32
IUPAC Namezinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron
SMILESCCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].CCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[H+].[H+].[Zn+2]
InChIInChI=1S/2C16H29NO5.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-14(18)17-13(16(21)22)12-15(19)20;/h2*13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22);/q;;+2/p-2/t2*13-;/m00./s1
InChIKeyYDLIIQNHXUAITG-DHHADUQMSA-L
XLogP0.79
TPSA218.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.19
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron?
The IUPAC name of zinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron (CID 71587853) is zinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron.
What is the SMILES notation for zinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron?
The canonical SMILES for zinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron is CCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].CCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[H+].[H+].[Zn+2].
What is the InChIKey of zinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron?
The InChIKey is YDLIIQNHXUAITG-DHHADUQMSA-L. The full InChI is InChI=1S/2C16H29NO5.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-14(18)17-13(16(21)22)12-15(19)20;/h2*13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22);/q;;+2/p-2/t2*13-;/m00./s1.
What are the key properties of zinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron?
zinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron has a molecular weight of 694.19 g/mol, XLogP of 0.79, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis((2S)-2-(dodecanoylamino)butanedioate);hydron is sourced from PubChem (CID 71587853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).