2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide

C19H38I2N4O2 — CID 24842963

IUPAC2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide
SMILESC[N+]1(CC(=O)NCCCNC(=O)C[N+]2(C)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C19H36N4O2.2HI/c1-22(12-5-3-6-13-22)16-18(24)20-10-9-11-21-19(25)17-23(2)14-7-4-8-15-23;;/h3-17H2,1-2H3;2*1H
InChIKeyYHMKPPUBXOIKFX-UHFFFAOYSA-N
MW608.35 g/mol
LogP-5.12
Rot. Bonds8

About 2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide

2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide (PubChem CID 24842963) has the molecular formula C19H38I2N4O2 and a molecular weight of 608.35 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide
PubChem CID24842963
Molecular FormulaC19H38I2N4O2
Molecular Weight608.35 g/mol
Exact Mass608.11
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide
SMILESC[N+]1(CC(=O)NCCCNC(=O)C[N+]2(C)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C19H36N4O2.2HI/c1-22(12-5-3-6-13-22)16-18(24)20-10-9-11-21-19(25)17-23(2)14-7-4-8-15-23;;/h3-17H2,1-2H3;2*1H
InChIKeyYHMKPPUBXOIKFX-UHFFFAOYSA-N
XLogP-5.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.35
LogP ≤ 5-5.12
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide (CID 24842963) is 2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide is C[N+]1(CC(=O)NCCCNC(=O)C[N+]2(C)CCCCC2)CCCCC1.[I-].[I-].
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide?
The InChIKey is YHMKPPUBXOIKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2.2HI/c1-22(12-5-3-6-13-22)16-18(24)20-10-9-11-21-19(25)17-23(2)14-7-4-8-15-23;;/h3-17H2,1-2H3;2*1H.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide?
2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide has a molecular weight of 608.35 g/mol, XLogP of -5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)-N-[3-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]propyl]acetamide diiodide is sourced from PubChem (CID 24842963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).