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

C25H47N3O2+2 — CID 71591604

IUPAC3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium
SMILESCCCCCCCCCCC([NH3+])C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C25H46N3O2/c1-5-6-7-8-9-10-11-15-19-24(26)25(29)27(20-16-21-28(2,3)4)30-22-23-17-13-12-14-18-23/h12-14,17-18,24H,5-11,15-16,19-22,26H2,1-4H3/q+1/p+1
InChIKeyYHAMNTJDHADVNT-UHFFFAOYSA-O
MW421.67 g/mol
LogP4.18
Rot. Bonds17

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

3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium (PubChem CID 71591604) has the molecular formula C25H47N3O2+2 and a molecular weight of 421.67 g/mol. Its IUPAC name is 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium
PubChem CID71591604
Molecular FormulaC25H47N3O2+2
Molecular Weight421.67 g/mol
Exact Mass421.37
IUPAC Name3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium
SMILESCCCCCCCCCCC([NH3+])C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C25H46N3O2/c1-5-6-7-8-9-10-11-15-19-24(26)25(29)27(20-16-21-28(2,3)4)30-22-23-17-13-12-14-18-23/h12-14,17-18,24H,5-11,15-16,19-22,26H2,1-4H3/q+1/p+1
InChIKeyYHAMNTJDHADVNT-UHFFFAOYSA-O
XLogP4.18
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.67
LogP ≤ 54.18
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium?
The IUPAC name of 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium (CID 71591604) is 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium?
The canonical SMILES for 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium is CCCCCCCCCCC([NH3+])C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1.
What is the InChIKey of 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium?
The InChIKey is YHAMNTJDHADVNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H46N3O2/c1-5-6-7-8-9-10-11-15-19-24(26)25(29)27(20-16-21-28(2,3)4)30-22-23-17-13-12-14-18-23/h12-14,17-18,24H,5-11,15-16,19-22,26H2,1-4H3/q+1/p+1.
What are the key properties of 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium?
3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium has a molecular weight of 421.67 g/mol, XLogP of 4.18, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-azaniumyldodecanoyl(phenylmethoxy)amino]propyl-trimethylazanium is sourced from PubChem (CID 71591604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).