azepan-1-ylazanium;azepan-1-yl carbonate

C13H27N3O3 — CID 122598366

IUPACazepan-1-ylazanium;azepan-1-yl carbonate
SMILESO=C([O-])ON1CCCCCC1.[NH3+]N1CCCCCC1
InChIInChI=1S/C7H13NO3.C6H14N2/c9-7(10)11-8-5-3-1-2-4-6-8;7-8-5-3-1-2-4-6-8/h1-6H2,(H,9,10);1-7H2
InChIKeyCZTHKWXLEIJUCS-UHFFFAOYSA-N
MW273.38 g/mol
LogP0.16
Rot. Bonds1

About azepan-1-ylazanium;azepan-1-yl carbonate

azepan-1-ylazanium;azepan-1-yl carbonate (PubChem CID 122598366) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is azepan-1-ylazanium;azepan-1-yl carbonate.

Molecular Properties

Compound Nameazepan-1-ylazanium;azepan-1-yl carbonate
PubChem CID122598366
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Nameazepan-1-ylazanium;azepan-1-yl carbonate
SMILESO=C([O-])ON1CCCCCC1.[NH3+]N1CCCCCC1
InChIInChI=1S/C7H13NO3.C6H14N2/c9-7(10)11-8-5-3-1-2-4-6-8;7-8-5-3-1-2-4-6-8/h1-6H2,(H,9,10);1-7H2
InChIKeyCZTHKWXLEIJUCS-UHFFFAOYSA-N
XLogP0.16
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl acetate
CID 67537261
piperidin-1-yl 2,2-dichloroacetate
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dipyrrolidin-1-yl (E)-but-2-enedioate
CID 68896347
pyrrolidin-1-yl cyclopropanecarboxylate
CID 154313391
pyrrolidin-1-yl piperazine-1-carboxylate
CID 173164040
4-oxo-4-piperidin-1-yloxybut-2-enoic acid
CID 54120828
pyrrolidin-1-yl cyclopropanecarboxylate;hydrochloride
CID 174730416
2,3-dihydroxy-4-oxo-4-piperidin-1-yloxybutanoic acid
CID 70259588
piperidin-1-yl N-tert-butyl-N-methylcarbamate
CID 175506909
pyrrolidin-1-yl N-tert-butylcarbamate
CID 23289140
1-(1-methoxyethenoxy)piperidine
CID 89044147

Frequently Asked Questions

What is the IUPAC name of azepan-1-ylazanium;azepan-1-yl carbonate?
The IUPAC name of azepan-1-ylazanium;azepan-1-yl carbonate (CID 122598366) is azepan-1-ylazanium;azepan-1-yl carbonate.
What is the SMILES notation for azepan-1-ylazanium;azepan-1-yl carbonate?
The canonical SMILES for azepan-1-ylazanium;azepan-1-yl carbonate is O=C([O-])ON1CCCCCC1.[NH3+]N1CCCCCC1.
What is the InChIKey of azepan-1-ylazanium;azepan-1-yl carbonate?
The InChIKey is CZTHKWXLEIJUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3.C6H14N2/c9-7(10)11-8-5-3-1-2-4-6-8;7-8-5-3-1-2-4-6-8/h1-6H2,(H,9,10);1-7H2.
What are the key properties of azepan-1-ylazanium;azepan-1-yl carbonate?
azepan-1-ylazanium;azepan-1-yl carbonate has a molecular weight of 273.38 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-ylazanium;azepan-1-yl carbonate is sourced from PubChem (CID 122598366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).