2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide

C22H44I2N4O2 — CID 24842909

IUPAC2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide
SMILESC[N+]1(CC(=O)NCCCCCCNC(=O)C[N+]2(C)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C22H42N4O2.2HI/c1-25(15-9-5-10-16-25)19-21(27)23-13-7-3-4-8-14-24-22(28)20-26(2)17-11-6-12-18-26;;/h3-20H2,1-2H3;2*1H
InChIKeyBNWNHTSFYLOTLL-UHFFFAOYSA-N
MW650.43 g/mol
LogP-3.95
Rot. Bonds11

About 2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide

2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide (PubChem CID 24842909) has the molecular formula C22H44I2N4O2 and a molecular weight of 650.43 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide
PubChem CID24842909
Molecular FormulaC22H44I2N4O2
Molecular Weight650.43 g/mol
Exact Mass650.16
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide
SMILESC[N+]1(CC(=O)NCCCCCCNC(=O)C[N+]2(C)CCCCC2)CCCCC1.[I-].[I-]
InChIInChI=1S/C22H42N4O2.2HI/c1-25(15-9-5-10-16-25)19-21(27)23-13-7-3-4-8-14-24-22(28)20-26(2)17-11-6-12-18-26;;/h3-20H2,1-2H3;2*1H
InChIKeyBNWNHTSFYLOTLL-UHFFFAOYSA-N
XLogP-3.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.43
LogP ≤ 5-3.95
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-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide (CID 24842909) is 2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide is C[N+]1(CC(=O)NCCCCCCNC(=O)C[N+]2(C)CCCCC2)CCCCC1.[I-].[I-].
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide?
The InChIKey is BNWNHTSFYLOTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O2.2HI/c1-25(15-9-5-10-16-25)19-21(27)23-13-7-3-4-8-14-24-22(28)20-26(2)17-11-6-12-18-26;;/h3-20H2,1-2H3;2*1H.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide?
2-(1-methylpiperidin-1-ium-1-yl)-N-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide has a molecular weight of 650.43 g/mol, XLogP of -3.95, 11 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-[6-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]hexyl]acetamide diiodide is sourced from PubChem (CID 24842909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).