(4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride

C17H26ClIN4O — CID 142755344

IUPAC(4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride
SMILESCCn1c[n+](CC)c2ccc(C(=O)N3CCC(N)CC3)cc21.Cl.[I-]
InChIInChI=1S/C17H25N4O.ClH.HI/c1-3-19-12-20(4-2)16-11-13(5-6-15(16)19)17(22)21-9-7-14(18)8-10-21;;/h5-6,11-12,14H,3-4,7-10,18H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyNEOCIUFQJCOVSC-UHFFFAOYSA-M
MW464.78 g/mol
LogP-1.04
Rot. Bonds3

About (4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride

(4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride (PubChem CID 142755344) has the molecular formula C17H26ClIN4O and a molecular weight of 464.78 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride
PubChem CID142755344
Molecular FormulaC17H26ClIN4O
Molecular Weight464.78 g/mol
Exact Mass464.08
IUPAC Name(4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride
SMILESCCn1c[n+](CC)c2ccc(C(=O)N3CCC(N)CC3)cc21.Cl.[I-]
InChIInChI=1S/C17H25N4O.ClH.HI/c1-3-19-12-20(4-2)16-11-13(5-6-15(16)19)17(22)21-9-7-14(18)8-10-21;;/h5-6,11-12,14H,3-4,7-10,18H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyNEOCIUFQJCOVSC-UHFFFAOYSA-M
XLogP-1.04
TPSA55.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.78
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis([(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone);bis(2,2,2-trifluoroacetate)
CID 142755293
[(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate
CID 175734178
4-(4-aminopiperidine-1-carbonyl)benzoic acid;hydrochloride
CID 178200611
(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
(4-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 82043489
4-[3-(4-aminopiperidin-1-yl)pyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
CID 167804541
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119483089
(4-aminopiperidin-1-yl)-(4-chloro-3-iodophenyl)methanone;hydrochloride
CID 119376696
(4-aminopiperidin-1-yl)-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119376292
(4-aminopiperidin-1-yl)-(4-cyclohexylphenyl)methanone;hydrochloride
CID 119372876
(4-aminopiperidin-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121200428
(3-aminophenyl)-(4-ethylpiperidin-1-yl)methanone;hydrochloride
CID 119741661

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride?
The IUPAC name of (4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride (CID 142755344) is (4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride.
What is the SMILES notation for (4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride?
The canonical SMILES for (4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride is CCn1c[n+](CC)c2ccc(C(=O)N3CCC(N)CC3)cc21.Cl.[I-].
What is the InChIKey of (4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride?
The InChIKey is NEOCIUFQJCOVSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25N4O.ClH.HI/c1-3-19-12-20(4-2)16-11-13(5-6-15(16)19)17(22)21-9-7-14(18)8-10-21;;/h5-6,11-12,14H,3-4,7-10,18H2,1-2H3;2*1H/q+1;;/p-1.
What are the key properties of (4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride?
(4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride has a molecular weight of 464.78 g/mol, XLogP of -1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;iodide;hydrochloride is sourced from PubChem (CID 142755344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).