1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide

C23H47IN2O — CID 68603517

IUPAC1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide
SMILESCCCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C23H47N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)24-19-17-21-25(2,3)22-20-24;/h4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyYIIOBYWLAPWNMZ-UHFFFAOYSA-M
MW494.55 g/mol
LogP2.78
Rot. Bonds14

About 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide

1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide (PubChem CID 68603517) has the molecular formula C23H47IN2O and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide
PubChem CID68603517
Molecular FormulaC23H47IN2O
Molecular Weight494.55 g/mol
Exact Mass494.27
IUPAC Name1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide
SMILESCCCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C23H47N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)24-19-17-21-25(2,3)22-20-24;/h4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyYIIOBYWLAPWNMZ-UHFFFAOYSA-M
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

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CID 42981
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1-(4,4-Dimethylpiperazin-4-ium-1-yl)icosan-1-one iodide
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1-(4-Ethyl-4-methylpiperazin-4-ium-1-yl)docosan-1-one iodide
CID 24944735
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CID 24945654
1-(4,4-Dimethyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one iodide
CID 68601035
1-(4,4-Dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide
CID 68601357
Trimethyl-[3-[methyl(tetradecanoyl)amino]propyl]azanium iodide
CID 72196404
Solapalmitine
CID 275969
1-(4,4-Dimethylpiperazin-4-ium-1-yl)tetradecan-1-one iodide
CID 10095373
1,1-Dimethyl-4-octadecanoylpiperazin-1-ium iodide
CID 24191692

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide?
The IUPAC name of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide (CID 68603517) is 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide.
What is the SMILES notation for 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide?
The canonical SMILES for 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide is CCCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1.[I-].
What is the InChIKey of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide?
The InChIKey is YIIOBYWLAPWNMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H47N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)24-19-17-21-25(2,3)22-20-24;/h4-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide?
1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide has a molecular weight of 494.55 g/mol, XLogP of 2.78, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide is sourced from PubChem (CID 68603517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).