bis(4,5-dihydro-1H-imidazol-1-ium);carbonate

C7H14N4O3 — CID 139681264

IUPACbis(4,5-dihydro-1H-imidazol-1-ium);carbonate
SMILESC1=NCC[NH2+]1.C1=NCC[NH2+]1.O=C([O-])[O-]
InChIInChI=1S/2C3H6N2.CH2O3/c2*1-2-5-3-4-1;2-1(3)4/h2*3H,1-2H2,(H,4,5);(H2,2,3,4)
InChIKeyMSOSEZYXHUFTQG-UHFFFAOYSA-N
MW202.21 g/mol
LogP-5.26
Rot. Bonds

About bis(4,5-dihydro-1H-imidazol-1-ium);carbonate

bis(4,5-dihydro-1H-imidazol-1-ium);carbonate (PubChem CID 139681264) has the molecular formula C7H14N4O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is bis(4,5-dihydro-1H-imidazol-1-ium);carbonate.

Molecular Properties

Compound Namebis(4,5-dihydro-1H-imidazol-1-ium);carbonate
PubChem CID139681264
Molecular FormulaC7H14N4O3
Molecular Weight202.21 g/mol
Exact Mass202.11
IUPAC Namebis(4,5-dihydro-1H-imidazol-1-ium);carbonate
SMILESC1=NCC[NH2+]1.C1=NCC[NH2+]1.O=C([O-])[O-]
InChIInChI=1S/2C3H6N2.CH2O3/c2*1-2-5-3-4-1;2-1(3)4/h2*3H,1-2H2,(H,4,5);(H2,2,3,4)
InChIKeyMSOSEZYXHUFTQG-UHFFFAOYSA-N
XLogP-5.26
TPSA121.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-5.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis(4,5-dihydro-1H-imidazol-1-ium);carbonate?
The IUPAC name of bis(4,5-dihydro-1H-imidazol-1-ium);carbonate (CID 139681264) is bis(4,5-dihydro-1H-imidazol-1-ium);carbonate.
What is the SMILES notation for bis(4,5-dihydro-1H-imidazol-1-ium);carbonate?
The canonical SMILES for bis(4,5-dihydro-1H-imidazol-1-ium);carbonate is C1=NCC[NH2+]1.C1=NCC[NH2+]1.O=C([O-])[O-].
What is the InChIKey of bis(4,5-dihydro-1H-imidazol-1-ium);carbonate?
The InChIKey is MSOSEZYXHUFTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6N2.CH2O3/c2*1-2-5-3-4-1;2-1(3)4/h2*3H,1-2H2,(H,4,5);(H2,2,3,4).
What are the key properties of bis(4,5-dihydro-1H-imidazol-1-ium);carbonate?
bis(4,5-dihydro-1H-imidazol-1-ium);carbonate has a molecular weight of 202.21 g/mol, XLogP of -5.26, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,5-dihydro-1H-imidazol-1-ium);carbonate is sourced from PubChem (CID 139681264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).