[4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide

C36H70I2N4O2 — CID 3086275

IUPAC[4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide
SMILESCCCCCCCCCCN1CCCC(C(=O)N2CCN(C(=O)C3CCCN(CCCCCCCCCC)C3)CC2)C1.I.I
InChIInChI=1S/C36H68N4O2.2HI/c1-3-5-7-9-11-13-15-17-23-37-25-19-21-33(31-37)35(41)39-27-29-40(30-28-39)36(42)34-22-20-26-38(32-34)24-18-16-14-12-10-8-6-4-2;;/h33-34H,3-32H2,1-2H3;2*1H
InChIKeyXUKZMQHJTHPDSD-UHFFFAOYSA-N
MW844.79 g/mol
LogP8.60
Rot. Bonds20

About [4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide

[4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide (PubChem CID 3086275) has the molecular formula C36H70I2N4O2 and a molecular weight of 844.79 g/mol. Its IUPAC name is [4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide.

Molecular Properties

Compound Name[4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide
PubChem CID3086275
Molecular FormulaC36H70I2N4O2
Molecular Weight844.79 g/mol
Exact Mass844.36
IUPAC Name[4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide
SMILESCCCCCCCCCCN1CCCC(C(=O)N2CCN(C(=O)C3CCCN(CCCCCCCCCC)C3)CC2)C1.I.I
InChIInChI=1S/C36H68N4O2.2HI/c1-3-5-7-9-11-13-15-17-23-37-25-19-21-33(31-37)35(41)39-27-29-40(30-28-39)36(42)34-22-20-26-38(32-34)24-18-16-14-12-10-8-6-4-2;;/h33-34H,3-32H2,1-2H3;2*1H
InChIKeyXUKZMQHJTHPDSD-UHFFFAOYSA-N
XLogP8.60
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.79
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide?
The IUPAC name of [4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide (CID 3086275) is [4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide.
What is the SMILES notation for [4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide?
The canonical SMILES for [4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide is CCCCCCCCCCN1CCCC(C(=O)N2CCN(C(=O)C3CCCN(CCCCCCCCCC)C3)CC2)C1.I.I.
What is the InChIKey of [4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide?
The InChIKey is XUKZMQHJTHPDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N4O2.2HI/c1-3-5-7-9-11-13-15-17-23-37-25-19-21-33(31-37)35(41)39-27-29-40(30-28-39)36(42)34-22-20-26-38(32-34)24-18-16-14-12-10-8-6-4-2;;/h33-34H,3-32H2,1-2H3;2*1H.
What are the key properties of [4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide?
[4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide has a molecular weight of 844.79 g/mol, XLogP of 8.60, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone;dihydroiodide is sourced from PubChem (CID 3086275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).