6-[cyanomethyl(dimethyl)azaniumyl]hexanoate

C10H18N2O2 — CID 58621855

IUPAC6-[cyanomethyl(dimethyl)azaniumyl]hexanoate
SMILESC[N+](C)(CC#N)CCCCCC(=O)[O-]
InChIInChI=1S/C10H18N2O2/c1-12(2,9-7-11)8-5-3-4-6-10(13)14/h3-6,8-9H2,1-2H3
InChIKeyZKXKYQZUBOMGDZ-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.10
Rot. Bonds7

About 6-[cyanomethyl(dimethyl)azaniumyl]hexanoate

6-[cyanomethyl(dimethyl)azaniumyl]hexanoate (PubChem CID 58621855) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 6-[cyanomethyl(dimethyl)azaniumyl]hexanoate.

Molecular Properties

Compound Name6-[cyanomethyl(dimethyl)azaniumyl]hexanoate
PubChem CID58621855
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name6-[cyanomethyl(dimethyl)azaniumyl]hexanoate
SMILESC[N+](C)(CC#N)CCCCCC(=O)[O-]
InChIInChI=1S/C10H18N2O2/c1-12(2,9-7-11)8-5-3-4-6-10(13)14/h3-6,8-9H2,1-2H3
InChIKeyZKXKYQZUBOMGDZ-UHFFFAOYSA-N
XLogP-0.10
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
14-(trimethylazaniumyl)tetradecanoate
CID 172851889
16-(trimethylazaniumyl)hexadecanoate
CID 172771890
sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride
CID 175319979
5-[dimethyl(trimethylsilylmethyl)azaniumyl]pentanoate;hydrobromide
CID 131665369
diazanium;decanedioate;tetrahydrate
CID 164522068
tridecanedioate
CID 6994474
butanoate;didecyl(dimethyl)azanium
CID 175270974
hexanoate;trimethyl(nonyl)azanium
CID 139992279
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102

Frequently Asked Questions

What is the IUPAC name of 6-[cyanomethyl(dimethyl)azaniumyl]hexanoate?
The IUPAC name of 6-[cyanomethyl(dimethyl)azaniumyl]hexanoate (CID 58621855) is 6-[cyanomethyl(dimethyl)azaniumyl]hexanoate.
What is the SMILES notation for 6-[cyanomethyl(dimethyl)azaniumyl]hexanoate?
The canonical SMILES for 6-[cyanomethyl(dimethyl)azaniumyl]hexanoate is C[N+](C)(CC#N)CCCCCC(=O)[O-].
What is the InChIKey of 6-[cyanomethyl(dimethyl)azaniumyl]hexanoate?
The InChIKey is ZKXKYQZUBOMGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-12(2,9-7-11)8-5-3-4-6-10(13)14/h3-6,8-9H2,1-2H3.
What are the key properties of 6-[cyanomethyl(dimethyl)azaniumyl]hexanoate?
6-[cyanomethyl(dimethyl)azaniumyl]hexanoate has a molecular weight of 198.27 g/mol, XLogP of -0.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyanomethyl(dimethyl)azaniumyl]hexanoate is sourced from PubChem (CID 58621855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).