1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one

C27H55N2O+ — CID 71524042

IUPAC1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1
InChIInChI=1S/C27H55N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(30)28-23-21-25-29(2,3)26-24-28/h4-26H2,1-3H3/q+1
InChIKeyPYZGVZVLNOQPDM-UHFFFAOYSA-N
MW423.75 g/mol
LogP7.34
Rot. Bonds18

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

1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one (PubChem CID 71524042) has the molecular formula C27H55N2O+ and a molecular weight of 423.75 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one
PubChem CID71524042
Molecular FormulaC27H55N2O+
Molecular Weight423.75 g/mol
Exact Mass423.43
IUPAC Name1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1
InChIInChI=1S/C27H55N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(30)28-23-21-25-29(2,3)26-24-28/h4-26H2,1-3H3/q+1
InChIKeyPYZGVZVLNOQPDM-UHFFFAOYSA-N
XLogP7.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.75
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide
CID 68603409
(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one
CID 5475226
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide
CID 24945734
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate
CID 5475225
6-(azepan-1-yl)-6-oxohexanamide;dodecane
CID 174982677
1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one
CID 24945823
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-11-yn-1-one
CID 574709

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one?
The IUPAC name of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one (CID 71524042) is 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one.
What is the SMILES notation for 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one?
The canonical SMILES for 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one is CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1.
What is the InChIKey of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one?
The InChIKey is PYZGVZVLNOQPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(30)28-23-21-25-29(2,3)26-24-28/h4-26H2,1-3H3/q+1.
What are the key properties of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one?
1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one has a molecular weight of 423.75 g/mol, XLogP of 7.34, 18 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)icosan-1-one is sourced from PubChem (CID 71524042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).