1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide

C28H56I2N4O2 — CID 13300504

IUPAC1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide
SMILESCCCCCCN1CCCC(C(=O)N(C)CCN(C)C(=O)C2CCCN(CCCCCC)C2)C1.I.I
InChIInChI=1S/C28H54N4O2.2HI/c1-5-7-9-11-17-31-19-13-15-25(23-31)27(33)29(3)21-22-30(4)28(34)26-16-14-20-32(24-26)18-12-10-8-6-2;;/h25-26H,5-24H2,1-4H3;2*1H
InChIKeyWEUGTWITJWBFQP-UHFFFAOYSA-N
MW734.59 g/mol
LogP5.72
Rot. Bonds15

About 1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide

1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide (PubChem CID 13300504) has the molecular formula C28H56I2N4O2 and a molecular weight of 734.59 g/mol. Its IUPAC name is 1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide.

Molecular Properties

Compound Name1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide
PubChem CID13300504
Molecular FormulaC28H56I2N4O2
Molecular Weight734.59 g/mol
Exact Mass734.25
IUPAC Name1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide
SMILESCCCCCCN1CCCC(C(=O)N(C)CCN(C)C(=O)C2CCCN(CCCCCC)C2)C1.I.I
InChIInChI=1S/C28H54N4O2.2HI/c1-5-7-9-11-17-31-19-13-15-25(23-31)27(33)29(3)21-22-30(4)28(34)26-16-14-20-32(24-26)18-12-10-8-6-2;;/h25-26H,5-24H2,1-4H3;2*1H
InChIKeyWEUGTWITJWBFQP-UHFFFAOYSA-N
XLogP5.72
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.59
LogP ≤ 55.72
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 1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide?
The IUPAC name of 1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide (CID 13300504) is 1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide.
What is the SMILES notation for 1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide?
The canonical SMILES for 1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide is CCCCCCN1CCCC(C(=O)N(C)CCN(C)C(=O)C2CCCN(CCCCCC)C2)C1.I.I.
What is the InChIKey of 1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide?
The InChIKey is WEUGTWITJWBFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N4O2.2HI/c1-5-7-9-11-17-31-19-13-15-25(23-31)27(33)29(3)21-22-30(4)28(34)26-16-14-20-32(24-26)18-12-10-8-6-2;;/h25-26H,5-24H2,1-4H3;2*1H.
What are the key properties of 1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide?
1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide has a molecular weight of 734.59 g/mol, XLogP of 5.72, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-N-[2-[(1-hexylpiperidine-3-carbonyl)-methylamino]ethyl]-N-methylpiperidine-3-carboxamide;dihydroiodide is sourced from PubChem (CID 13300504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).