9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate

C12H25N3O2 — CID 172844497

IUPAC9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate
SMILESC[N+](C)=C(N)NCCCCCCCCC(=O)[O-]
InChIInChI=1S/C12H25N3O2/c1-15(2)12(13)14-10-8-6-4-3-5-7-9-11(16)17/h3-10H2,1-2H3,(H3,13,14,16,17)
InChIKeyXFTYIOPOQLWPAW-UHFFFAOYSA-N
MW243.35 g/mol
LogP-0.36
Rot. Bonds9

About 9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate

9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate (PubChem CID 172844497) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate.

Molecular Properties

Compound Name9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate
PubChem CID172844497
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate
SMILESC[N+](C)=C(N)NCCCCCCCCC(=O)[O-]
InChIInChI=1S/C12H25N3O2/c1-15(2)12(13)14-10-8-6-4-3-5-7-9-11(16)17/h3-10H2,1-2H3,(H3,13,14,16,17)
InChIKeyXFTYIOPOQLWPAW-UHFFFAOYSA-N
XLogP-0.36
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 5-0.36
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

8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate
CID 172836176
[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 9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate?
The IUPAC name of 9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate (CID 172844497) is 9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate.
What is the SMILES notation for 9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate?
The canonical SMILES for 9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate is C[N+](C)=C(N)NCCCCCCCCC(=O)[O-].
What is the InChIKey of 9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate?
The InChIKey is XFTYIOPOQLWPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-15(2)12(13)14-10-8-6-4-3-5-7-9-11(16)17/h3-10H2,1-2H3,(H3,13,14,16,17).
What are the key properties of 9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate?
9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate has a molecular weight of 243.35 g/mol, XLogP of -0.36, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[amino(dimethylazaniumylidene)methyl]amino]nonanoate is sourced from PubChem (CID 172844497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).