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

C8H16N2O2 — CID 68851234

IUPAC1-ethyl-1,4-diazepan-1-ium-1-carboxylate
SMILESCC[N+]1(C(=O)[O-])CCCNCC1
InChIInChI=1S/C8H16N2O2/c1-2-10(8(11)12)6-3-4-9-5-7-10/h9H,2-7H2,1H3
InChIKeyORQJQZOWJXJNRS-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.84
Rot. Bonds1

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

1-ethyl-1,4-diazepan-1-ium-1-carboxylate (PubChem CID 68851234) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-ethyl-1,4-diazepan-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-ethyl-1,4-diazepan-1-ium-1-carboxylate
PubChem CID68851234
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name1-ethyl-1,4-diazepan-1-ium-1-carboxylate
SMILESCC[N+]1(C(=O)[O-])CCCNCC1
InChIInChI=1S/C8H16N2O2/c1-2-10(8(11)12)6-3-4-9-5-7-10/h9H,2-7H2,1H3
InChIKeyORQJQZOWJXJNRS-UHFFFAOYSA-N
XLogP-0.84
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1,4-diazepan-1-ium-1-carboxamide
CID 91203729
2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate
CID 88686240
(2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate
CID 67123405
1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate
CID 19770247
1-carbonochloridoylpiperazin-1-ium-1-carboxylate
CID 88748408
propan-2-one;pyrrolidine
CID 67819673
1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate
CID 87733490
1-ethyl-1-methyl-7-aza-1-azoniacyclotetradecane
CID 123632627
ethane;propane;pyrrolidine
CID 91102166
acetic acid;1,4,7,10-tetrazacyclotetradecane
CID 175503843
ethyl hydrogen carbonate;piperidine
CID 160926874
1,1-bis(ethoxymethyl)piperazin-1-ium
CID 69236774

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,4-diazepan-1-ium-1-carboxylate?
The IUPAC name of 1-ethyl-1,4-diazepan-1-ium-1-carboxylate (CID 68851234) is 1-ethyl-1,4-diazepan-1-ium-1-carboxylate.
What is the SMILES notation for 1-ethyl-1,4-diazepan-1-ium-1-carboxylate?
The canonical SMILES for 1-ethyl-1,4-diazepan-1-ium-1-carboxylate is CC[N+]1(C(=O)[O-])CCCNCC1.
What is the InChIKey of 1-ethyl-1,4-diazepan-1-ium-1-carboxylate?
The InChIKey is ORQJQZOWJXJNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-2-10(8(11)12)6-3-4-9-5-7-10/h9H,2-7H2,1H3.
What are the key properties of 1-ethyl-1,4-diazepan-1-ium-1-carboxylate?
1-ethyl-1,4-diazepan-1-ium-1-carboxylate has a molecular weight of 172.23 g/mol, XLogP of -0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,4-diazepan-1-ium-1-carboxylate is sourced from PubChem (CID 68851234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).