1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate

C33H66N2O2+2 — CID 42649882

IUPAC1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C[N+]1(C)CCCCC1)C[N+]1(C)CCCCC1
InChIInChI=1S/C33H66N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-33(36)37-32(30-34(2)26-21-18-22-27-34)31-35(3)28-23-19-24-29-35/h32H,4-31H2,1-3H3/q+2
InChIKeyJIXMERNDQGMTRC-UHFFFAOYSA-N
MW522.90 g/mol
LogP8.42
Rot. Bonds21

About 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate

1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate (PubChem CID 42649882) has the molecular formula C33H66N2O2+2 and a molecular weight of 522.90 g/mol. Its IUPAC name is 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate.

Molecular Properties

Compound Name1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate
PubChem CID42649882
Molecular FormulaC33H66N2O2+2
Molecular Weight522.90 g/mol
Exact Mass522.51
IUPAC Name1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C[N+]1(C)CCCCC1)C[N+]1(C)CCCCC1
InChIInChI=1S/C33H66N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-33(36)37-32(30-34(2)26-21-18-22-27-34)31-35(3)28-23-19-24-29-35/h32H,4-31H2,1-3H3/q+2
InChIKeyJIXMERNDQGMTRC-UHFFFAOYSA-N
XLogP8.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,3-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
[1-(1-methylazepan-1-ium-1-yl)-3-(2-methyl-5-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 121392034
[1-(1-methylazepan-1-ium-1-yl)-3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)propan-2-yl] dodecanoate
CID 121392025
[1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide
CID 19965900
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
heptadecan-9-yl hexanoate
CID 163299458
icosan-8-yl dodecanoate
CID 175390267
undecan-6-yl octadecanoate
CID 164901581

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate?
The IUPAC name of 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate (CID 42649882) is 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate.
What is the SMILES notation for 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate?
The canonical SMILES for 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C[N+]1(C)CCCCC1)C[N+]1(C)CCCCC1.
What is the InChIKey of 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate?
The InChIKey is JIXMERNDQGMTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-33(36)37-32(30-34(2)26-21-18-22-27-34)31-35(3)28-23-19-24-29-35/h32H,4-31H2,1-3H3/q+2.
What are the key properties of 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate?
1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate has a molecular weight of 522.90 g/mol, XLogP of 8.42, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate is sourced from PubChem (CID 42649882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).