dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium

C15H26N2O2+2 — CID 7472791

IUPACdimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium
SMILESCCC(=O)c1ccc(OCC[NH2+]CC[NH+](C)C)cc1
InChIInChI=1S/C15H24N2O2/c1-4-15(18)13-5-7-14(8-6-13)19-12-10-16-9-11-17(2)3/h5-8,16H,4,9-12H2,1-3H3/p+2
InChIKeySVGAOHNHLRODSE-UHFFFAOYSA-P
MW266.38 g/mol
LogP-0.63
Rot. Bonds9

About dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium

dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium (PubChem CID 7472791) has the molecular formula C15H26N2O2+2 and a molecular weight of 266.38 g/mol. Its IUPAC name is dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium
PubChem CID7472791
Molecular FormulaC15H26N2O2+2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Namedimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium
SMILESCCC(=O)c1ccc(OCC[NH2+]CC[NH+](C)C)cc1
InChIInChI=1S/C15H24N2O2/c1-4-15(18)13-5-7-14(8-6-13)19-12-10-16-9-11-17(2)3/h5-8,16H,4,9-12H2,1-3H3/p+2
InChIKeySVGAOHNHLRODSE-UHFFFAOYSA-P
XLogP-0.63
TPSA47.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-propanoylphenoxy)propanoic acid
CID 3050237
1-phenyl-3-(4-propanoylphenoxy)propan-1-one
CID 116692107
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one
CID 112687937
(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012931
2-amino-4-(4-propanoylphenoxy)but-1-en-1-one
CID 176536189
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
2-amino-1-(4-butoxyphenyl)ethanone;hydrochloride
CID 173461436
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
1-(4-propanoylphenoxy)pentan-2-one
CID 62043613
3-methylbutyl 2-(4-propanoylphenoxy)acetate
CID 86914486

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium?
The IUPAC name of dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium (CID 7472791) is dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium is CCC(=O)c1ccc(OCC[NH2+]CC[NH+](C)C)cc1.
What is the InChIKey of dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium?
The InChIKey is SVGAOHNHLRODSE-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H24N2O2/c1-4-15(18)13-5-7-14(8-6-13)19-12-10-16-9-11-17(2)3/h5-8,16H,4,9-12H2,1-3H3/p+2.
What are the key properties of dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium?
dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium has a molecular weight of 266.38 g/mol, XLogP of -0.63, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[2-(4-propanoylphenoxy)ethylazaniumyl]ethyl]azanium is sourced from PubChem (CID 7472791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).