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

C19H39IN2O — CID 68603409

IUPAC1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide
SMILESCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C19H39N2O.HI/c1-4-5-6-7-8-9-10-11-12-14-19(22)20-15-13-17-21(2,3)18-16-20;/h4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyXGUTUAMXSDSBKC-UHFFFAOYSA-M
MW438.44 g/mol
LogP1.22
Rot. Bonds10

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

1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide (PubChem CID 68603409) has the molecular formula C19H39IN2O and a molecular weight of 438.44 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide
PubChem CID68603409
Molecular FormulaC19H39IN2O
Molecular Weight438.44 g/mol
Exact Mass438.21
IUPAC Name1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide
SMILESCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C19H39N2O.HI/c1-4-5-6-7-8-9-10-11-12-14-19(22)20-15-13-17-21(2,3)18-16-20;/h4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyXGUTUAMXSDSBKC-UHFFFAOYSA-M
XLogP1.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.22
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

1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one
CID 71524042
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CID 5475226
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide
CID 24945734
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
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)dodecan-1-one iodide?
The IUPAC name of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide (CID 68603409) is 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide.
What is the SMILES notation for 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide?
The canonical SMILES for 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide is CCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1.[I-].
What is the InChIKey of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide?
The InChIKey is XGUTUAMXSDSBKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H39N2O.HI/c1-4-5-6-7-8-9-10-11-12-14-19(22)20-15-13-17-21(2,3)18-16-20;/h4-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide?
1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide has a molecular weight of 438.44 g/mol, XLogP of 1.22, 10 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)dodecan-1-one iodide is sourced from PubChem (CID 68603409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).