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

C27H54I2N2O2 — CID 44655478

IUPAC1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide
SMILESCCCCCCCCCCCC(=O)OC(C[N+]1(C)CCCCC1)C[N+]1(C)CCCCC1.[I-].[I-]
InChIInChI=1S/C27H54N2O2.2HI/c1-4-5-6-7-8-9-10-11-14-19-27(30)31-26(24-28(2)20-15-12-16-21-28)25-29(3)22-17-13-18-23-29;;/h26H,4-25H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyZBHPLQRUHBFAHC-UHFFFAOYSA-L
MW692.55 g/mol
LogP0.09
Rot. Bonds15

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

1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide (PubChem CID 44655478) has the molecular formula C27H54I2N2O2 and a molecular weight of 692.55 g/mol. Its IUPAC name is 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide.

Molecular Properties

Compound Name1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide
PubChem CID44655478
Molecular FormulaC27H54I2N2O2
Molecular Weight692.55 g/mol
Exact Mass692.23
IUPAC Name1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide
SMILESCCCCCCCCCCCC(=O)OC(C[N+]1(C)CCCCC1)C[N+]1(C)CCCCC1.[I-].[I-]
InChIInChI=1S/C27H54N2O2.2HI/c1-4-5-6-7-8-9-10-11-14-19-27(30)31-26(24-28(2)20-15-12-16-21-28)25-29(3)22-17-13-18-23-29;;/h26H,4-25H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyZBHPLQRUHBFAHC-UHFFFAOYSA-L
XLogP0.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.55
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 octadecanoate
CID 42649882
[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] decanoate
CID 121392132
[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
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide?
The IUPAC name of 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide (CID 44655478) is 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide.
What is the SMILES notation for 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide?
The canonical SMILES for 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide is CCCCCCCCCCCC(=O)OC(C[N+]1(C)CCCCC1)C[N+]1(C)CCCCC1.[I-].[I-].
What is the InChIKey of 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide?
The InChIKey is ZBHPLQRUHBFAHC-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H54N2O2.2HI/c1-4-5-6-7-8-9-10-11-14-19-27(30)31-26(24-28(2)20-15-12-16-21-28)25-29(3)22-17-13-18-23-29;;/h26H,4-25H2,1-3H3;2*1H/q+2;;/p-2.
What are the key properties of 1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide?
1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide has a molecular weight of 692.55 g/mol, XLogP of 0.09, 15 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 dodecanoate diiodide is sourced from PubChem (CID 44655478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).