[1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate

C28H51N2O3+ — CID 121392025

IUPAC[1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CN1C(=O)C2CCC1C2)C[N+]1(C)CCCCCC1
InChIInChI=1S/C28H51N2O3/c1-3-4-5-6-7-8-9-10-13-16-27(31)33-26(23-30(2)19-14-11-12-15-20-30)22-29-25-18-17-24(21-25)28(29)32/h24-26H,3-23H2,1-2H3/q+1
InChIKeyVHBLPDLONMMSKW-UHFFFAOYSA-N
MW463.73 g/mol
LogP5.85
Rot. Bonds15

About [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate

[1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate (PubChem CID 121392025) has the molecular formula C28H51N2O3+ and a molecular weight of 463.73 g/mol. Its IUPAC name is [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate.

Molecular Properties

Compound Name[1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate
PubChem CID121392025
Molecular FormulaC28H51N2O3+
Molecular Weight463.73 g/mol
Exact Mass463.39
IUPAC Name[1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CN1C(=O)C2CCC1C2)C[N+]1(C)CCCCCC1
InChIInChI=1S/C28H51N2O3/c1-3-4-5-6-7-8-9-10-13-16-27(31)33-26(23-30(2)19-14-11-12-15-20-30)22-29-25-18-17-24(21-25)28(29)32/h24-26H,3-23H2,1-2H3/q+1
InChIKeyVHBLPDLONMMSKW-UHFFFAOYSA-N
XLogP5.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.73
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-(1-methylazepan-1-ium-1-yl)-3-(2-methyl-5-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 121392034
1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate
CID 42649882
1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide
CID 44655478
[1-(1-methylpiperidin-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] decanoate
CID 121392132
[1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate
CID 145097715
[1-(1-methylpiperidin-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 4252415
heptadecan-9-yl hexanoate
CID 163299458
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
undecan-6-yl octadecanoate
CID 164901581
icosan-8-yl dodecanoate
CID 175390267
nonan-5-yl octanoate
CID 175395766

Frequently Asked Questions

What is the IUPAC name of [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate?
The IUPAC name of [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate (CID 121392025) is [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate.
What is the SMILES notation for [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate?
The canonical SMILES for [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(CN1C(=O)C2CCC1C2)C[N+]1(C)CCCCCC1.
What is the InChIKey of [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate?
The InChIKey is VHBLPDLONMMSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N2O3/c1-3-4-5-6-7-8-9-10-13-16-27(31)33-26(23-30(2)19-14-11-12-15-20-30)22-29-25-18-17-24(21-25)28(29)32/h24-26H,3-23H2,1-2H3/q+1.
What are the key properties of [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate?
[1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate has a molecular weight of 463.73 g/mol, XLogP of 5.85, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate is sourced from PubChem (CID 121392025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).