1-amino-1-dodecylazepan-1-ium-2-one

C18H37N2O+ — CID 67261108

IUPAC1-amino-1-dodecylazepan-1-ium-2-one
SMILESCCCCCCCCCCCC[N+]1(N)CCCCCC1=O
InChIInChI=1S/C18H37N2O/c1-2-3-4-5-6-7-8-9-10-13-16-20(19)17-14-11-12-15-18(20)21/h2-17,19H2,1H3/q+1
InChIKeyOURQXDPCKWAIBB-UHFFFAOYSA-N
MW297.51 g/mol
LogP4.70
Rot. Bonds11

About 1-amino-1-dodecylazepan-1-ium-2-one

1-amino-1-dodecylazepan-1-ium-2-one (PubChem CID 67261108) has the molecular formula C18H37N2O+ and a molecular weight of 297.51 g/mol. Its IUPAC name is 1-amino-1-dodecylazepan-1-ium-2-one.

Molecular Properties

Compound Name1-amino-1-dodecylazepan-1-ium-2-one
PubChem CID67261108
Molecular FormulaC18H37N2O+
Molecular Weight297.51 g/mol
Exact Mass297.29
IUPAC Name1-amino-1-dodecylazepan-1-ium-2-one
SMILESCCCCCCCCCCCC[N+]1(N)CCCCCC1=O
InChIInChI=1S/C18H37N2O/c1-2-3-4-5-6-7-8-9-10-13-16-20(19)17-14-11-12-15-18(20)21/h2-17,19H2,1H3/q+1
InChIKeyOURQXDPCKWAIBB-UHFFFAOYSA-N
XLogP4.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-1-methylpyrrolidin-1-ium-2-one bromide
CID 154701921
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
1,1-dioctylpiperidin-1-ium
CID 23148538
cyclopentanone;heptane
CID 20975482
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-dodecylazepan-1-ium-2-one?
The IUPAC name of 1-amino-1-dodecylazepan-1-ium-2-one (CID 67261108) is 1-amino-1-dodecylazepan-1-ium-2-one.
What is the SMILES notation for 1-amino-1-dodecylazepan-1-ium-2-one?
The canonical SMILES for 1-amino-1-dodecylazepan-1-ium-2-one is CCCCCCCCCCCC[N+]1(N)CCCCCC1=O.
What is the InChIKey of 1-amino-1-dodecylazepan-1-ium-2-one?
The InChIKey is OURQXDPCKWAIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N2O/c1-2-3-4-5-6-7-8-9-10-13-16-20(19)17-14-11-12-15-18(20)21/h2-17,19H2,1H3/q+1.
What are the key properties of 1-amino-1-dodecylazepan-1-ium-2-one?
1-amino-1-dodecylazepan-1-ium-2-one has a molecular weight of 297.51 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-dodecylazepan-1-ium-2-one is sourced from PubChem (CID 67261108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).