bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate

C23H42N4O3 — CID 175400751

IUPACbis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate
SMILESCCC(C)CC(CC)[n+]1cc[nH]c1.CCC(C)CC(CC)[n+]1cc[nH]c1.O=C([O-])[O-]
InChIInChI=1S/2C11H20N2.CH2O3/c2*1-4-10(3)8-11(5-2)13-7-6-12-9-13;2-1(3)4/h2*6-7,9-11H,4-5,8H2,1-3H3;(H2,2,3,4)
InChIKeyFKOZMNSKVZLNBT-UHFFFAOYSA-N
MW422.61 g/mol
LogP2.93
Rot. Bonds10

About bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate

bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate (PubChem CID 175400751) has the molecular formula C23H42N4O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate.

Molecular Properties

Compound Namebis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate
PubChem CID175400751
Molecular FormulaC23H42N4O3
Molecular Weight422.61 g/mol
Exact Mass422.33
IUPAC Namebis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate
SMILESCCC(C)CC(CC)[n+]1cc[nH]c1.CCC(C)CC(CC)[n+]1cc[nH]c1.O=C([O-])[O-]
InChIInChI=1S/2C11H20N2.CH2O3/c2*1-4-10(3)8-11(5-2)13-7-6-12-9-13;2-1(3)4/h2*6-7,9-11H,4-5,8H2,1-3H3;(H2,2,3,4)
InChIKeyFKOZMNSKVZLNBT-UHFFFAOYSA-N
XLogP2.93
TPSA102.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate?
The IUPAC name of bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate (CID 175400751) is bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate.
What is the SMILES notation for bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate?
The canonical SMILES for bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate is CCC(C)CC(CC)[n+]1cc[nH]c1.CCC(C)CC(CC)[n+]1cc[nH]c1.O=C([O-])[O-].
What is the InChIKey of bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate?
The InChIKey is FKOZMNSKVZLNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20N2.CH2O3/c2*1-4-10(3)8-11(5-2)13-7-6-12-9-13;2-1(3)4/h2*6-7,9-11H,4-5,8H2,1-3H3;(H2,2,3,4).
What are the key properties of bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate?
bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate has a molecular weight of 422.61 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate is sourced from PubChem (CID 175400751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).