3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide

C45H83IN2O3 — CID 134231499

IUPAC3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)c1cccc(C2CC[N+](C)(C)CC2)c1)OCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C45H82N2O3.HI/c1-5-7-9-11-13-15-17-19-21-23-25-27-36-49-40-44(50-37-28-26-24-22-20-18-16-14-12-10-8-6-2)39-46-45(48)43-31-29-30-42(38-43)41-32-34-47(3,4)35-33-41;/h29-31,38,41,44H,5-28,32-37,39-40H2,1-4H3;1H
InChIKeyRGHSDJVZQHXEON-UHFFFAOYSA-N
MW827.07 g/mol
LogP9.18
Rot. Bonds33

About 3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide

3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide (PubChem CID 134231499) has the molecular formula C45H83IN2O3 and a molecular weight of 827.07 g/mol. Its IUPAC name is 3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide.

Molecular Properties

Compound Name3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide
PubChem CID134231499
Molecular FormulaC45H83IN2O3
Molecular Weight827.07 g/mol
Exact Mass826.54
IUPAC Name3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)c1cccc(C2CC[N+](C)(C)CC2)c1)OCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C45H82N2O3.HI/c1-5-7-9-11-13-15-17-19-21-23-25-27-36-49-40-44(50-37-28-26-24-22-20-18-16-14-12-10-8-6-2)39-46-45(48)43-31-29-30-42(38-43)41-32-34-47(3,4)35-33-41;/h29-31,38,41,44H,5-28,32-37,39-40H2,1-4H3;1H
InChIKeyRGHSDJVZQHXEON-UHFFFAOYSA-N
XLogP9.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.07
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[2,3-di(tetradecoxy)propyl]-3-piperazin-1-ylbenzamide
CID 134231544
N-(3-ethoxy-2-hydroxypropyl)-3-piperidin-4-ylbenzamide
CID 134231528
N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide
CID 10700160
2,3-didodecoxy-N-methylpropan-1-amine
CID 170032981
[1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide
CID 19965900
N-butyl-3-piperidin-3-ylbenzamide
CID 172654408
2-(benzylamino)-N-[2,3-bis(5-methoxypentoxy)propyl]acetamide;butan-1-amine
CID 142284000
2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane
CID 23466110
(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride
CID 134231468
N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide
CID 142283948
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide?
The IUPAC name of 3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide (CID 134231499) is 3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide.
What is the SMILES notation for 3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide?
The canonical SMILES for 3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide is CCCCCCCCCCCCCCOCC(CNC(=O)c1cccc(C2CC[N+](C)(C)CC2)c1)OCCCCCCCCCCCCCC.[I-].
What is the InChIKey of 3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide?
The InChIKey is RGHSDJVZQHXEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82N2O3.HI/c1-5-7-9-11-13-15-17-19-21-23-25-27-36-49-40-44(50-37-28-26-24-22-20-18-16-14-12-10-8-6-2)39-46-45(48)43-31-29-30-42(38-43)41-32-34-47(3,4)35-33-41;/h29-31,38,41,44H,5-28,32-37,39-40H2,1-4H3;1H.
What are the key properties of 3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide?
3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide has a molecular weight of 827.07 g/mol, XLogP of 9.18, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dimethylpiperidin-1-ium-4-yl)-N-[2,3-di(tetradecoxy)propyl]benzamide iodide is sourced from PubChem (CID 134231499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).