7-[bis(carboxylatomethyl)azaniumyl]heptanoate

C11H17NO6-2 — CID 7367261

IUPAC7-[bis(carboxylatomethyl)azaniumyl]heptanoate
SMILESO=C([O-])CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C11H19NO6/c13-9(14)5-3-1-2-4-6-12(7-10(15)16)8-11(17)18/h1-8H2,(H,13,14)(H,15,16)(H,17,18)/p-2
InChIKeySNSQVJSPADLUIK-UHFFFAOYSA-L
MW259.26 g/mol
LogP-4.93
Rot. Bonds11

About 7-[bis(carboxylatomethyl)azaniumyl]heptanoate

7-[bis(carboxylatomethyl)azaniumyl]heptanoate (PubChem CID 7367261) has the molecular formula C11H17NO6-2 and a molecular weight of 259.26 g/mol. Its IUPAC name is 7-[bis(carboxylatomethyl)azaniumyl]heptanoate.

Molecular Properties

Compound Name7-[bis(carboxylatomethyl)azaniumyl]heptanoate
PubChem CID7367261
Molecular FormulaC11H17NO6-2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name7-[bis(carboxylatomethyl)azaniumyl]heptanoate
SMILESO=C([O-])CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C11H19NO6/c13-9(14)5-3-1-2-4-6-12(7-10(15)16)8-11(17)18/h1-8H2,(H,13,14)(H,15,16)(H,17,18)/p-2
InChIKeySNSQVJSPADLUIK-UHFFFAOYSA-L
XLogP-4.93
TPSA124.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-4.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tridecanedioate
CID 6994474
5-(dibutylazaniumyl)pentanoate
CID 28983390
dimagnesium;2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-(carboxylatomethyl)azaniumyl]acetate
CID 154706747
decanedioate dichloride
CID 21256251
calcium decanedioate
CID 11637296
disodium;undecanedioate
CID 15107599
dipotassium;octadecanedioate
CID 141466899
dibismuth;tris(nonanedioate)
CID 173224370
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
copper;zinc;bis(decanedioate)
CID 24880289
diazanium;decanedioate;tetrahydrate
CID 164522068

Frequently Asked Questions

What is the IUPAC name of 7-[bis(carboxylatomethyl)azaniumyl]heptanoate?
The IUPAC name of 7-[bis(carboxylatomethyl)azaniumyl]heptanoate (CID 7367261) is 7-[bis(carboxylatomethyl)azaniumyl]heptanoate.
What is the SMILES notation for 7-[bis(carboxylatomethyl)azaniumyl]heptanoate?
The canonical SMILES for 7-[bis(carboxylatomethyl)azaniumyl]heptanoate is O=C([O-])CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 7-[bis(carboxylatomethyl)azaniumyl]heptanoate?
The InChIKey is SNSQVJSPADLUIK-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H19NO6/c13-9(14)5-3-1-2-4-6-12(7-10(15)16)8-11(17)18/h1-8H2,(H,13,14)(H,15,16)(H,17,18)/p-2.
What are the key properties of 7-[bis(carboxylatomethyl)azaniumyl]heptanoate?
7-[bis(carboxylatomethyl)azaniumyl]heptanoate has a molecular weight of 259.26 g/mol, XLogP of -4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(carboxylatomethyl)azaniumyl]heptanoate is sourced from PubChem (CID 7367261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).