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

C25H51IN2O — CID 68601357

IUPAC1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C25H51N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(28)26-21-19-23-27(2,3)24-22-26;/h4-24H2,1-3H3;1H/q+1;/p-1
InChIKeyGOLAQQXEBHLNSZ-UHFFFAOYSA-M
MW522.60 g/mol
LogP3.56
Rot. Bonds16

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

1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide (PubChem CID 68601357) has the molecular formula C25H51IN2O and a molecular weight of 522.60 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide
PubChem CID68601357
Molecular FormulaC25H51IN2O
Molecular Weight522.60 g/mol
Exact Mass522.30
IUPAC Name1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C25H51N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(28)26-21-19-23-27(2,3)24-22-26;/h4-24H2,1-3H3;1H/q+1;/p-1
InChIKeyGOLAQQXEBHLNSZ-UHFFFAOYSA-M
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide?
The IUPAC name of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide (CID 68601357) is 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide.
What is the SMILES notation for 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide?
The canonical SMILES for 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide is CCCCCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1.[I-].
What is the InChIKey of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide?
The InChIKey is GOLAQQXEBHLNSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H51N2O.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(28)26-21-19-23-27(2,3)24-22-26;/h4-24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide?
1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide has a molecular weight of 522.60 g/mol, XLogP of 3.56, 16 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)octadecan-1-one iodide is sourced from PubChem (CID 68601357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).