[4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide

C28H54I2N4O2 — CID 3079901

IUPAC[4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide
SMILESCCCCCCN1CCCC(C(=O)N2CCN(C(=O)C3CCCN(CCCCCC)C3)CC2)C1.I.I
InChIInChI=1S/C28H52N4O2.2HI/c1-3-5-7-9-15-29-17-11-13-25(23-29)27(33)31-19-21-32(22-20-31)28(34)26-14-12-18-30(24-26)16-10-8-6-4-2;;/h25-26H,3-24H2,1-2H3;2*1H
InChIKeyVHPUUFGOMDPWRY-UHFFFAOYSA-N
MW732.57 g/mol
LogP5.48
Rot. Bonds12

About [4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide

[4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide (PubChem CID 3079901) has the molecular formula C28H54I2N4O2 and a molecular weight of 732.57 g/mol. Its IUPAC name is [4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide.

Molecular Properties

Compound Name[4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide
PubChem CID3079901
Molecular FormulaC28H54I2N4O2
Molecular Weight732.57 g/mol
Exact Mass732.23
IUPAC Name[4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide
SMILESCCCCCCN1CCCC(C(=O)N2CCN(C(=O)C3CCCN(CCCCCC)C3)CC2)C1.I.I
InChIInChI=1S/C28H52N4O2.2HI/c1-3-5-7-9-15-29-17-11-13-25(23-29)27(33)31-19-21-32(22-20-31)28(34)26-14-12-18-30(24-26)16-10-8-6-4-2;;/h25-26H,3-24H2,1-2H3;2*1H
InChIKeyVHPUUFGOMDPWRY-UHFFFAOYSA-N
XLogP5.48
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.57
LogP ≤ 55.48
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-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide?
The IUPAC name of [4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide (CID 3079901) is [4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide.
What is the SMILES notation for [4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide?
The canonical SMILES for [4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide is CCCCCCN1CCCC(C(=O)N2CCN(C(=O)C3CCCN(CCCCCC)C3)CC2)C1.I.I.
What is the InChIKey of [4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide?
The InChIKey is VHPUUFGOMDPWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N4O2.2HI/c1-3-5-7-9-15-29-17-11-13-25(23-29)27(33)31-19-21-32(22-20-31)28(34)26-14-12-18-30(24-26)16-10-8-6-4-2;;/h25-26H,3-24H2,1-2H3;2*1H.
What are the key properties of [4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide?
[4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide has a molecular weight of 732.57 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hexylpiperidine-3-carbonyl)piperazin-1-yl]-(1-hexylpiperidin-3-yl)methanone;dihydroiodide is sourced from PubChem (CID 3079901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).