1,4-diazepane;dihydrochloride

C5H14Cl2N2 — CID 23441047

IUPAC1,4-diazepane;dihydrochloride
SMILESC1CNCCNC1.Cl.Cl
InChIInChI=1S/C5H12N2.2ClH/c1-2-6-4-5-7-3-1;;/h6-7H,1-5H2;2*1H
InChIKeyVHZOKTILAXIWHP-UHFFFAOYSA-N
MW173.09 g/mol
LogP0.41
Rot. Bonds

About 1,4-diazepane;dihydrochloride

1,4-diazepane;dihydrochloride (PubChem CID 23441047) has the molecular formula C5H14Cl2N2 and a molecular weight of 173.09 g/mol. Its IUPAC name is 1,4-diazepane;dihydrochloride.

Molecular Properties

Compound Name1,4-diazepane;dihydrochloride
PubChem CID23441047
Molecular FormulaC5H14Cl2N2
Molecular Weight173.09 g/mol
Exact Mass172.05
IUPAC Name1,4-diazepane;dihydrochloride
SMILESC1CNCCNC1.Cl.Cl
InChIInChI=1S/C5H12N2.2ClH/c1-2-6-4-5-7-3-1;;/h6-7H,1-5H2;2*1H
InChIKeyVHZOKTILAXIWHP-UHFFFAOYSA-N
XLogP0.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.09
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1,4,7,10-tetrazacyclotridecane
CID 11478723
1,4,8,11-tetrazacyclotetradecane;1,4,7-triazonane
CID 159801771
1,4,7-triazacycloundecane;trihydrochloride
CID 71676580
cobalt;1,4,8,11-tetrazacyclotetradecane
CID 67843404
1,4-diazepane;hydrobromide
CID 141400747
1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride
CID 71676783
copper 1,4,8,11-tetrazacyclotetradecane
CID 11966228
1,5,9,13,17-pentazacycloicosane
CID 20533697
ruthenium(2+);1,4,8,11-tetrazacyclotetradecane;dichloride
CID 173279674
manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride
CID 67604372
piperazine;pyrrolidine
CID 22624324

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepane;dihydrochloride?
The IUPAC name of 1,4-diazepane;dihydrochloride (CID 23441047) is 1,4-diazepane;dihydrochloride.
What is the SMILES notation for 1,4-diazepane;dihydrochloride?
The canonical SMILES for 1,4-diazepane;dihydrochloride is C1CNCCNC1.Cl.Cl.
What is the InChIKey of 1,4-diazepane;dihydrochloride?
The InChIKey is VHZOKTILAXIWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2.2ClH/c1-2-6-4-5-7-3-1;;/h6-7H,1-5H2;2*1H.
What are the key properties of 1,4-diazepane;dihydrochloride?
1,4-diazepane;dihydrochloride has a molecular weight of 173.09 g/mol, XLogP of 0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepane;dihydrochloride is sourced from PubChem (CID 23441047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).