bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate

C32H54N4O4 — CID 21185425

IUPACbis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate
SMILESCCCCC(CC)C1=[N+](C)CCN1C.CCCCC(CC)C1=[N+](C)CCN1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/2C12H25N2.C8H6O4/c2*1-5-7-8-11(6-2)12-13(3)9-10-14(12)4;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*11H,5-10H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyURYWHQNGEWOVJT-UHFFFAOYSA-L
MW558.81 g/mol
LogP2.79
Rot. Bonds12

About bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate

bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate (PubChem CID 21185425) has the molecular formula C32H54N4O4 and a molecular weight of 558.81 g/mol. Its IUPAC name is bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate.

Molecular Properties

Compound Namebis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate
PubChem CID21185425
Molecular FormulaC32H54N4O4
Molecular Weight558.81 g/mol
Exact Mass558.41
IUPAC Namebis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate
SMILESCCCCC(CC)C1=[N+](C)CCN1C.CCCCC(CC)C1=[N+](C)CCN1C.O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/2C12H25N2.C8H6O4/c2*1-5-7-8-11(6-2)12-13(3)9-10-14(12)4;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*11H,5-10H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyURYWHQNGEWOVJT-UHFFFAOYSA-L
XLogP2.79
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.81
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate?
The IUPAC name of bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate (CID 21185425) is bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate.
What is the SMILES notation for bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate?
The canonical SMILES for bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate is CCCCC(CC)C1=[N+](C)CCN1C.CCCCC(CC)C1=[N+](C)CCN1C.O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate?
The InChIKey is URYWHQNGEWOVJT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H25N2.C8H6O4/c2*1-5-7-8-11(6-2)12-13(3)9-10-14(12)4;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*11H,5-10H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2.
What are the key properties of bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate?
bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate has a molecular weight of 558.81 g/mol, XLogP of 2.79, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-heptan-3-yl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate is sourced from PubChem (CID 21185425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).