1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one

C26H45N2O2+ — CID 87512792

IUPAC1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCC[N+](C)(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C26H45N2O2/c1-4-5-6-7-8-9-10-11-12-14-26(29)27-19-13-21-28(2,22-20-27)23-24-15-17-25(30-3)18-16-24/h15-18H,4-14,19-23H2,1-3H3/q+1
InChIKeyGIZYOAKDBDJOJJ-UHFFFAOYSA-N
MW417.66 g/mol
LogP5.80
Rot. Bonds13

About 1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one

1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one (PubChem CID 87512792) has the molecular formula C26H45N2O2+ and a molecular weight of 417.66 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one
PubChem CID87512792
Molecular FormulaC26H45N2O2+
Molecular Weight417.66 g/mol
Exact Mass417.35
IUPAC Name1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCC[N+](C)(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C26H45N2O2/c1-4-5-6-7-8-9-10-11-12-14-26(29)27-19-13-21-28(2,22-20-27)23-24-15-17-25(30-3)18-16-24/h15-18H,4-14,19-23H2,1-3H3/q+1
InChIKeyGIZYOAKDBDJOJJ-UHFFFAOYSA-N
XLogP5.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.66
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one
CID 24944663
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one
CID 71524042
1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide
CID 68603409
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one
CID 110398877
1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide
CID 24945734
1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide
CID 24944909
1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one
CID 24944905
13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one
CID 10716127
2-(4-methoxyphenyl)-1-(4-pentylpiperazin-1-yl)ethanone
CID 113075099
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one (CID 87512792) is 1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one is CCCCCCCCCCCC(=O)N1CCC[N+](C)(Cc2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one?
The InChIKey is GIZYOAKDBDJOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N2O2/c1-4-5-6-7-8-9-10-11-12-14-26(29)27-19-13-21-28(2,22-20-27)23-24-15-17-25(30-3)18-16-24/h15-18H,4-14,19-23H2,1-3H3/q+1.
What are the key properties of 1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one?
1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one has a molecular weight of 417.66 g/mol, XLogP of 5.80, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one is sourced from PubChem (CID 87512792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).