1-ethyl-1,4-diazepan-1-ium

C7H17N2+ — CID 173019186

IUPAC1-ethyl-1,4-diazepan-1-ium
SMILESCC[NH+]1CCCNCC1
InChIInChI=1S/C7H16N2/c1-2-9-6-3-4-8-5-7-9/h8H,2-7H2,1H3/p+1
InChIKeyCWFLFGDTTKLLGN-UHFFFAOYSA-O
MW129.23 g/mol
LogP-1.12
Rot. Bonds1

About 1-ethyl-1,4-diazepan-1-ium

1-ethyl-1,4-diazepan-1-ium (PubChem CID 173019186) has the molecular formula C7H17N2+ and a molecular weight of 129.23 g/mol. Its IUPAC name is 1-ethyl-1,4-diazepan-1-ium.

Molecular Properties

Compound Name1-ethyl-1,4-diazepan-1-ium
PubChem CID173019186
Molecular FormulaC7H17N2+
Molecular Weight129.23 g/mol
Exact Mass129.14
IUPAC Name1-ethyl-1,4-diazepan-1-ium
SMILESCC[NH+]1CCCNCC1
InChIInChI=1S/C7H16N2/c1-2-9-6-3-4-8-5-7-9/h8H,2-7H2,1H3/p+1
InChIKeyCWFLFGDTTKLLGN-UHFFFAOYSA-O
XLogP-1.12
TPSA16.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,4-diazepan-1-ium?
The IUPAC name of 1-ethyl-1,4-diazepan-1-ium (CID 173019186) is 1-ethyl-1,4-diazepan-1-ium.
What is the SMILES notation for 1-ethyl-1,4-diazepan-1-ium?
The canonical SMILES for 1-ethyl-1,4-diazepan-1-ium is CC[NH+]1CCCNCC1.
What is the InChIKey of 1-ethyl-1,4-diazepan-1-ium?
The InChIKey is CWFLFGDTTKLLGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16N2/c1-2-9-6-3-4-8-5-7-9/h8H,2-7H2,1H3/p+1.
What are the key properties of 1-ethyl-1,4-diazepan-1-ium?
1-ethyl-1,4-diazepan-1-ium has a molecular weight of 129.23 g/mol, XLogP of -1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,4-diazepan-1-ium is sourced from PubChem (CID 173019186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).