3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium

C20H37N3O2+2 — CID 71591605

IUPAC3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium
SMILESCCCCCCC([NH3+])C(=O)N(CCC[NH+](C)C)OCc1ccccc1
InChIInChI=1S/C20H35N3O2/c1-4-5-6-10-14-19(21)20(24)23(16-11-15-22(2)3)25-17-18-12-8-7-9-13-18/h7-9,12-13,19H,4-6,10-11,14-17,21H2,1-3H3/p+2
InChIKeyJHEOYQGOTNGFMF-UHFFFAOYSA-P
MW351.54 g/mol
LogP1.06
Rot. Bonds13

About 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium

3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium (PubChem CID 71591605) has the molecular formula C20H37N3O2+2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium
PubChem CID71591605
Molecular FormulaC20H37N3O2+2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Name3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium
SMILESCCCCCCC([NH3+])C(=O)N(CCC[NH+](C)C)OCc1ccccc1
InChIInChI=1S/C20H35N3O2/c1-4-5-6-10-14-19(21)20(24)23(16-11-15-22(2)3)25-17-18-12-8-7-9-13-18/h7-9,12-13,19H,4-6,10-11,14-17,21H2,1-3H3/p+2
InChIKeyJHEOYQGOTNGFMF-UHFFFAOYSA-P
XLogP1.06
TPSA61.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium?
The IUPAC name of 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium (CID 71591605) is 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium is CCCCCCC([NH3+])C(=O)N(CCC[NH+](C)C)OCc1ccccc1.
What is the InChIKey of 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium?
The InChIKey is JHEOYQGOTNGFMF-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H35N3O2/c1-4-5-6-10-14-19(21)20(24)23(16-11-15-22(2)3)25-17-18-12-8-7-9-13-18/h7-9,12-13,19H,4-6,10-11,14-17,21H2,1-3H3/p+2.
What are the key properties of 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium?
3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium has a molecular weight of 351.54 g/mol, XLogP of 1.06, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-azaniumyloctanoyl(phenylmethoxy)amino]propyl-dimethylazanium is sourced from PubChem (CID 71591605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).