[1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate

C25H47N2O3+ — CID 145097715

IUPAC[1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)OC(CN1CCCC1=O)C[N+]1(C)CCCCCC1
InChIInChI=1S/C25H47N2O3/c1-3-4-5-6-7-8-9-12-17-25(29)30-23(21-26-18-15-16-24(26)28)22-27(2)19-13-10-11-14-20-27/h23H,3-22H2,1-2H3/q+1
InChIKeyMWRLYWFMQQDDCU-UHFFFAOYSA-N
MW423.66 g/mol
LogP5.07
Rot. Bonds14

About [1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate

[1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate (PubChem CID 145097715) has the molecular formula C25H47N2O3+ and a molecular weight of 423.66 g/mol. Its IUPAC name is [1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate.

Molecular Properties

Compound Name[1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate
PubChem CID145097715
Molecular FormulaC25H47N2O3+
Molecular Weight423.66 g/mol
Exact Mass423.36
IUPAC Name[1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)OC(CN1CCCC1=O)C[N+]1(C)CCCCCC1
InChIInChI=1S/C25H47N2O3/c1-3-4-5-6-7-8-9-12-17-25(29)30-23(21-26-18-15-16-24(26)28)22-27(2)19-13-10-11-14-20-27/h23H,3-22H2,1-2H3/q+1
InChIKeyMWRLYWFMQQDDCU-UHFFFAOYSA-N
XLogP5.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.66
LogP ≤ 55.07
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-methylpiperidin-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] decanoate
CID 121392132
[1-(1-methylpiperidin-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 4252415
[(2R)-1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] octanoate
CID 92535482
[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] dodecanoate
CID 3680104
1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate
CID 42649882
[(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
CID 7336252
[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 dodecanoate diiodide
CID 44655478
[1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 121392264
[(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
CID 7336251
[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide
CID 44655880
[1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 3665576

Frequently Asked Questions

What is the IUPAC name of [1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate?
The IUPAC name of [1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate (CID 145097715) is [1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate.
What is the SMILES notation for [1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate?
The canonical SMILES for [1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate is CCCCCCCCCCC(=O)OC(CN1CCCC1=O)C[N+]1(C)CCCCCC1.
What is the InChIKey of [1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate?
The InChIKey is MWRLYWFMQQDDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N2O3/c1-3-4-5-6-7-8-9-12-17-25(29)30-23(21-26-18-15-16-24(26)28)22-27(2)19-13-10-11-14-20-27/h23H,3-22H2,1-2H3/q+1.
What are the key properties of [1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate?
[1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate has a molecular weight of 423.66 g/mol, XLogP of 5.07, 14 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-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate is sourced from PubChem (CID 145097715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).