2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate

C13H29N3O6 — CID 140555065

IUPAC2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate
SMILESCCCCC(CC)C[NH3+].N#CCC[NH3+].O=C([O-])O.O=C([O-])O
InChIInChI=1S/C8H19N.C3H6N2.2CH2O3/c1-3-5-6-8(4-2)7-9;4-2-1-3-5;2*2-1(3)4/h8H,3-7,9H2,1-2H3;1-2,4H2;2*(H2,2,3,4)
InChIKeyVPAPPIKQQNJJQH-UHFFFAOYSA-N
MW323.39 g/mol
LogP-1.64
Rot. Bonds6

About 2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate

2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate (PubChem CID 140555065) has the molecular formula C13H29N3O6 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate.

Molecular Properties

Compound Name2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate
PubChem CID140555065
Molecular FormulaC13H29N3O6
Molecular Weight323.39 g/mol
Exact Mass323.21
IUPAC Name2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate
SMILESCCCCC(CC)C[NH3+].N#CCC[NH3+].O=C([O-])O.O=C([O-])O
InChIInChI=1S/C8H19N.C3H6N2.2CH2O3/c1-3-5-6-8(4-2)7-9;4-2-1-3-5;2*2-1(3)4/h8H,3-7,9H2,1-2H3;1-2,4H2;2*(H2,2,3,4)
InChIKeyVPAPPIKQQNJJQH-UHFFFAOYSA-N
XLogP-1.64
TPSA199.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine
CID 173088078
2-ethylhexylazanium hydroxide
CID 23510548
N-ethylcarbamate;2-ethylhexylazanium
CID 87642264
3-(2-ethylhexoxy)propanenitrile
CID 25053
zinc bis(3-ethylheptanoate)
CID 159696376
hydrogen carbonate;bis(tetrabutylphosphanium)
CID 139200490
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
antimony(3+);tris(2-(2-ethylhexylsulfanyl)-2-hydroxyacetate)
CID 173393888
6-hexyltridecanenitrile
CID 129015600
N-(2-cyanoethyl)-2-ethylhexanamide
CID 62666386
acetic acid;2-ethylhexyl acetate
CID 159619780
tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)
CID 158685009

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate?
The IUPAC name of 2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate (CID 140555065) is 2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate.
What is the SMILES notation for 2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate?
The canonical SMILES for 2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate is CCCCC(CC)C[NH3+].N#CCC[NH3+].O=C([O-])O.O=C([O-])O.
What is the InChIKey of 2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate?
The InChIKey is VPAPPIKQQNJJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C3H6N2.2CH2O3/c1-3-5-6-8(4-2)7-9;4-2-1-3-5;2*2-1(3)4/h8H,3-7,9H2,1-2H3;1-2,4H2;2*(H2,2,3,4).
What are the key properties of 2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate?
2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate has a molecular weight of 323.39 g/mol, XLogP of -1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate is sourced from PubChem (CID 140555065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).