8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate

C11H23N3O2 — CID 172836176

IUPAC8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate
SMILESC[N+](C)=C(N)NCCCCCCCC(=O)[O-]
InChIInChI=1S/C11H23N3O2/c1-14(2)11(12)13-9-7-5-3-4-6-8-10(15)16/h3-9H2,1-2H3,(H3,12,13,15,16)
InChIKeyWEIHKTNGDOLPSL-UHFFFAOYSA-N
MW229.32 g/mol
LogP-0.75
Rot. Bonds8

About 8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate

8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate (PubChem CID 172836176) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate.

Molecular Properties

Compound Name8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate
PubChem CID172836176
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate
SMILESC[N+](C)=C(N)NCCCCCCCC(=O)[O-]
InChIInChI=1S/C11H23N3O2/c1-14(2)11(12)13-9-7-5-3-4-6-8-10(15)16/h3-9H2,1-2H3,(H3,12,13,15,16)
InChIKeyWEIHKTNGDOLPSL-UHFFFAOYSA-N
XLogP-0.75
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate
CID 172844497
[amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium
CID 154509198
lithium;6-(methylcarbamoylamino)hexanoate;phosphanide
CID 59895303
tridecanedioate
CID 6994474
sodium 6-[(2-chloroacetyl)amino]hexanoate
CID 159036987
disodium bis(8-amino-8-oxooctanoate)
CID 158637800
disodium;undecanedioate
CID 15107599
dipotassium;octadecanedioate
CID 141466899
calcium decanedioate
CID 11637296
decanedioate dichloride
CID 21256251
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229

Frequently Asked Questions

What is the IUPAC name of 8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate?
The IUPAC name of 8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate (CID 172836176) is 8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate.
What is the SMILES notation for 8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate?
The canonical SMILES for 8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate is C[N+](C)=C(N)NCCCCCCCC(=O)[O-].
What is the InChIKey of 8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate?
The InChIKey is WEIHKTNGDOLPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-14(2)11(12)13-9-7-5-3-4-6-8-10(15)16/h3-9H2,1-2H3,(H3,12,13,15,16).
What are the key properties of 8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate?
8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate has a molecular weight of 229.32 g/mol, XLogP of -0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate is sourced from PubChem (CID 172836176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).