dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide

C31H39IK2N3O5+ — CID 161233940

IUPACdipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide
SMILESC[N+]1(Cc2ccccc2)CCC(=O)CC1.Nc1ccccc1.O=C([O-])O.O=C1CCN(c2ccccc2)CC1.[I-].[K+].[K+]
InChIInChI=1S/C13H18NO.C11H13NO.C6H7N.CH2O3.HI.2K/c1-14(9-7-13(15)8-10-14)11-12-5-3-2-4-6-12;13-11-6-8-12(9-7-11)10-4-2-1-3-5-10;7-6-4-2-1-3-5-6;2-1(3)4;;;/h2-6H,7-11H2,1H3;1-5H,6-9H2;1-5H,7H2;(H2,2,3,4);1H;;/q+1;;;;;2*+1/p-2
InChIKeyANVHDWLELGBETH-UHFFFAOYSA-L
MW738.77 g/mol
LogP-4.98
Rot. Bonds3

About dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide

dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide (PubChem CID 161233940) has the molecular formula C31H39IK2N3O5+ and a molecular weight of 738.77 g/mol. Its IUPAC name is dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide.

Molecular Properties

Compound Namedipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide
PubChem CID161233940
Molecular FormulaC31H39IK2N3O5+
Molecular Weight738.77 g/mol
Exact Mass738.12
IUPAC Namedipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide
SMILESC[N+]1(Cc2ccccc2)CCC(=O)CC1.Nc1ccccc1.O=C([O-])O.O=C1CCN(c2ccccc2)CC1.[I-].[K+].[K+]
InChIInChI=1S/C13H18NO.C11H13NO.C6H7N.CH2O3.HI.2K/c1-14(9-7-13(15)8-10-14)11-12-5-3-2-4-6-12;13-11-6-8-12(9-7-11)10-4-2-1-3-5-10;7-6-4-2-1-3-5-6;2-1(3)4;;;/h2-6H,7-11H2,1H3;1-5H,6-9H2;1-5H,7H2;(H2,2,3,4);1H;;/q+1;;;;;2*+1/p-2
InChIKeyANVHDWLELGBETH-UHFFFAOYSA-L
XLogP-4.98
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.77
LogP ≤ 5-4.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide
CID 158321845
1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride
CID 88739178
2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826832
4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide
CID 86616408
1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium
CID 59362024
2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 13211620
2-oxo-2-(4-phenylpiperazin-1-yl)acetate
CID 2051799
2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860765
1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one
CID 24944663
1-(4-propanoylphenyl)piperidin-4-one
CID 83779934
aniline;1-phenylpiperazine
CID 175572624
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 2089001

Frequently Asked Questions

What is the IUPAC name of dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide?
The IUPAC name of dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide (CID 161233940) is dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide.
What is the SMILES notation for dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide?
The canonical SMILES for dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide is C[N+]1(Cc2ccccc2)CCC(=O)CC1.Nc1ccccc1.O=C([O-])O.O=C1CCN(c2ccccc2)CC1.[I-].[K+].[K+].
What is the InChIKey of dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide?
The InChIKey is ANVHDWLELGBETH-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H18NO.C11H13NO.C6H7N.CH2O3.HI.2K/c1-14(9-7-13(15)8-10-14)11-12-5-3-2-4-6-12;13-11-6-8-12(9-7-11)10-4-2-1-3-5-10;7-6-4-2-1-3-5-6;2-1(3)4;;;/h2-6H,7-11H2,1H3;1-5H,6-9H2;1-5H,7H2;(H2,2,3,4);1H;;/q+1;;;;;2*+1/p-2.
What are the key properties of dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide?
dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide has a molecular weight of 738.77 g/mol, XLogP of -4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;aniline;1-benzyl-1-methylpiperidin-1-ium-4-one;hydrogen carbonate;1-phenylpiperidin-4-one;iodide is sourced from PubChem (CID 161233940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).