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

C24H45N3O2+2 — CID 71591480

IUPAC3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium
SMILESCCCCCCCCCCC([NH3+])C(=O)N(CCC[NH+](C)C)OCc1ccccc1
InChIInChI=1S/C24H43N3O2/c1-4-5-6-7-8-9-10-14-18-23(25)24(28)27(20-15-19-26(2)3)29-21-22-16-12-11-13-17-22/h11-13,16-17,23H,4-10,14-15,18-21,25H2,1-3H3/p+2
InChIKeyAJZYOBNJRDZECV-UHFFFAOYSA-P
MW407.64 g/mol
LogP2.62
Rot. Bonds17

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

3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium (PubChem CID 71591480) has the molecular formula C24H45N3O2+2 and a molecular weight of 407.64 g/mol. Its IUPAC name is 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium
PubChem CID71591480
Molecular FormulaC24H45N3O2+2
Molecular Weight407.64 g/mol
Exact Mass407.35
IUPAC Name3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium
SMILESCCCCCCCCCCC([NH3+])C(=O)N(CCC[NH+](C)C)OCc1ccccc1
InChIInChI=1S/C24H43N3O2/c1-4-5-6-7-8-9-10-14-18-23(25)24(28)27(20-15-19-26(2)3)29-21-22-16-12-11-13-17-22/h11-13,16-17,23H,4-10,14-15,18-21,25H2,1-3H3/p+2
InChIKeyAJZYOBNJRDZECV-UHFFFAOYSA-P
XLogP2.62
TPSA61.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.64
LogP ≤ 52.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium?
The IUPAC name of 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium (CID 71591480) is 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium is CCCCCCCCCCC([NH3+])C(=O)N(CCC[NH+](C)C)OCc1ccccc1.
What is the InChIKey of 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium?
The InChIKey is AJZYOBNJRDZECV-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H43N3O2/c1-4-5-6-7-8-9-10-14-18-23(25)24(28)27(20-15-19-26(2)3)29-21-22-16-12-11-13-17-22/h11-13,16-17,23H,4-10,14-15,18-21,25H2,1-3H3/p+2.
What are the key properties of 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium?
3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium has a molecular weight of 407.64 g/mol, XLogP of 2.62, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-dimethylazanium is sourced from PubChem (CID 71591480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).