2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide

C22H42I2N4O2 — CID 56843920

IUPAC2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide
SMILESCC(C(=O)N1CCN(C(=O)CCC2CCCC[NH+]2C)CC1)[N+]1(C)CCCCC1.[I-].[I-]
InChIInChI=1S/C22H41N4O2.2HI/c1-19(26(3)17-7-4-8-18-26)22(28)25-15-13-24(14-16-25)21(27)11-10-20-9-5-6-12-23(20)2;;/h19-20H,4-18H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyNQVZBBRQAIBALD-UHFFFAOYSA-M
MW648.41 g/mol
LogP-5.47
Rot. Bonds5

About 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide

2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide (PubChem CID 56843920) has the molecular formula C22H42I2N4O2 and a molecular weight of 648.41 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide
PubChem CID56843920
Molecular FormulaC22H42I2N4O2
Molecular Weight648.41 g/mol
Exact Mass648.14
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide
SMILESCC(C(=O)N1CCN(C(=O)CCC2CCCC[NH+]2C)CC1)[N+]1(C)CCCCC1.[I-].[I-]
InChIInChI=1S/C22H41N4O2.2HI/c1-19(26(3)17-7-4-8-18-26)22(28)25-15-13-24(14-16-25)21(27)11-10-20-9-5-6-12-23(20)2;;/h19-20H,4-18H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyNQVZBBRQAIBALD-UHFFFAOYSA-M
XLogP-5.47
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.41
LogP ≤ 5-5.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119300407
4-(3-cyclohexylpropanoyl)-N,N-diethylpiperazine-1-carboxamide
CID 108569569
2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile
CID 63337503
2-amino-1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]pentan-1-one
CID 119300410
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 86986083
2-cyclopentyl-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]propan-1-one
CID 110423178
3-amino-1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119715775
4-amino-1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120560088
1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108569580
2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 78856763
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclohexylpropan-1-one;hydrochloride
CID 119519992

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide (CID 56843920) is 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide is CC(C(=O)N1CCN(C(=O)CCC2CCCC[NH+]2C)CC1)[N+]1(C)CCCCC1.[I-].[I-].
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide?
The InChIKey is NQVZBBRQAIBALD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H41N4O2.2HI/c1-19(26(3)17-7-4-8-18-26)22(28)25-15-13-24(14-16-25)21(27)11-10-20-9-5-6-12-23(20)2;;/h19-20H,4-18H2,1-3H3;2*1H/q+1;;/p-1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide?
2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide has a molecular weight of 648.41 g/mol, XLogP of -5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide is sourced from PubChem (CID 56843920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).