[amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium

C23H48N3O2+ — CID 154509198

IUPAC[amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium
SMILESC[N+](C)=C(N)NCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H47N3O2/c1-26(2)23(24)25-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(27)28/h3-21H2,1-2H3,(H3,24,25,27,28)/p+1
InChIKeyXTRFEJHLFGTQSV-UHFFFAOYSA-O
MW398.66 g/mol
LogP5.27
Rot. Bonds20

About [amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium

[amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium (PubChem CID 154509198) has the molecular formula C23H48N3O2+ and a molecular weight of 398.66 g/mol. Its IUPAC name is [amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium
PubChem CID154509198
Molecular FormulaC23H48N3O2+
Molecular Weight398.66 g/mol
Exact Mass398.37
IUPAC Name[amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium
SMILESC[N+](C)=C(N)NCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C23H47N3O2/c1-26(2)23(24)25-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(27)28/h3-21H2,1-2H3,(H3,24,25,27,28)/p+1
InChIKeyXTRFEJHLFGTQSV-UHFFFAOYSA-O
XLogP5.27
TPSA78.36 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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
8-[[amino(dimethylazaniumylidene)methyl]amino]octanoate
CID 172836176
6-acetamidohexanoic acid;methane
CID 163527023
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
6-(methoxycarbonylamino)hexanoic acid
CID 22382374
11-(3-aminopropanoylamino)undecanoic acid;ethane
CID 170598343
7-[2-(carbamoylamino)propanoylamino]heptanoic acid
CID 43358941
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid
CID 3033251
7-(butylcarbamoylamino)heptanoic acid
CID 28786256

Frequently Asked Questions

What is the IUPAC name of [amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium?
The IUPAC name of [amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium (CID 154509198) is [amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium.
What is the SMILES notation for [amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium?
The canonical SMILES for [amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium is C[N+](C)=C(N)NCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of [amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium?
The InChIKey is XTRFEJHLFGTQSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H47N3O2/c1-26(2)23(24)25-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(27)28/h3-21H2,1-2H3,(H3,24,25,27,28)/p+1.
What are the key properties of [amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium?
[amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium has a molecular weight of 398.66 g/mol, XLogP of 5.27, 20 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(19-carboxynonadecylamino)methylidene]-dimethylazanium is sourced from PubChem (CID 154509198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).