calcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate

C26H32CaN2O6 — CID 101304485

IUPACcalcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate
SMILESO=C(O)CCCCCNC(=O)c1ccccc1.O=C([O-])CCCCC/N=C(\[O-])c1ccccc1.[Ca+2]
InChIInChI=1S/2C13H17NO3.Ca/c2*15-12(16)9-5-2-6-10-14-13(17)11-7-3-1-4-8-11;/h2*1,3-4,7-8H,2,5-6,9-10H2,(H,14,17)(H,15,16);/q;;+2/p-2
InChIKeyONYVNXIPZMRTSG-UHFFFAOYSA-L
MW508.63 g/mol
LogP1.78
Rot. Bonds14

About calcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate

calcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate (PubChem CID 101304485) has the molecular formula C26H32CaN2O6 and a molecular weight of 508.63 g/mol. Its IUPAC name is calcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate.

Molecular Properties

Compound Namecalcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate
PubChem CID101304485
Molecular FormulaC26H32CaN2O6
Molecular Weight508.63 g/mol
Exact Mass508.19
IUPAC Namecalcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate
SMILESO=C(O)CCCCCNC(=O)c1ccccc1.O=C([O-])CCCCC/N=C(\[O-])c1ccccc1.[Ca+2]
InChIInChI=1S/2C13H17NO3.Ca/c2*15-12(16)9-5-2-6-10-14-13(17)11-7-3-1-4-8-11;/h2*1,3-4,7-8H,2,5-6,9-10H2,(H,14,17)(H,15,16);/q;;+2/p-2
InChIKeyONYVNXIPZMRTSG-UHFFFAOYSA-L
XLogP1.78
TPSA141.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
N-(6-hydrazinyl-6-oxohexyl)benzamide
CID 5226635
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
6-(pyridin-1-ium-3-carbonylamino)hexanoic acid
CID 3988361
10-[(2-hydroxybenzoyl)amino]decanoate
CID 145137506
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
7-[[4-(dimethylcarbamoyl)benzoyl]amino]heptanoic acid
CID 119350798
azanium 8-[(2-hydroxybenzoyl)amino]octanoate
CID 171364107
N-[6-(5-hydroxypentylamino)-6-oxohexyl]benzamide
CID 110839273

Frequently Asked Questions

What is the IUPAC name of calcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate?
The IUPAC name of calcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate (CID 101304485) is calcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate.
What is the SMILES notation for calcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate?
The canonical SMILES for calcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate is O=C(O)CCCCCNC(=O)c1ccccc1.O=C([O-])CCCCC/N=C(\[O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate?
The InChIKey is ONYVNXIPZMRTSG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H17NO3.Ca/c2*15-12(16)9-5-2-6-10-14-13(17)11-7-3-1-4-8-11;/h2*1,3-4,7-8H,2,5-6,9-10H2,(H,14,17)(H,15,16);/q;;+2/p-2.
What are the key properties of calcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate?
calcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate has a molecular weight of 508.63 g/mol, XLogP of 1.78, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;6-benzamidohexanoic acid;6-[[oxido(phenyl)methylidene]amino]hexanoate is sourced from PubChem (CID 101304485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).