bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate

C44H70N4O4S — CID 88833205

IUPACbis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate
SMILESCCCCCCCCCCCc1n(Cc2ccccc2)cc[n+]1C.CCCCCCCCCCCc1n(Cc2ccccc2)cc[n+]1C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C22H35N2.H2O4S/c2*1-3-4-5-6-7-8-9-10-14-17-22-23(2)18-19-24(22)20-21-15-12-11-13-16-21;1-5(2,3)4/h2*11-13,15-16,18-19H,3-10,14,17,20H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyJNURAECMHJHDSF-UHFFFAOYSA-L
MW751.14 g/mol
LogP9.53
Rot. Bonds24

About bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate

bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate (PubChem CID 88833205) has the molecular formula C44H70N4O4S and a molecular weight of 751.14 g/mol. Its IUPAC name is bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate.

Molecular Properties

Compound Namebis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate
PubChem CID88833205
Molecular FormulaC44H70N4O4S
Molecular Weight751.14 g/mol
Exact Mass750.51
IUPAC Namebis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate
SMILESCCCCCCCCCCCc1n(Cc2ccccc2)cc[n+]1C.CCCCCCCCCCCc1n(Cc2ccccc2)cc[n+]1C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C22H35N2.H2O4S/c2*1-3-4-5-6-7-8-9-10-14-17-22-23(2)18-19-24(22)20-21-15-12-11-13-16-21;1-5(2,3)4/h2*11-13,15-16,18-19H,3-10,14,17,20H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyJNURAECMHJHDSF-UHFFFAOYSA-L
XLogP9.53
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.14
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-methyl-2-tridecylimidazol-3-ium
CID 87896771
2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate
CID 139345066
1-ethyl-2-hexyl-3-methylimidazol-3-ium
CID 87811306
2-dodecyl-1-ethyl-3-methylimidazol-3-ium
CID 87896582
2-hexadecyl-1-methyl-3-phenylimidazol-1-ium
CID 87896968
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
1-methyl-3-octyl-2-undecylimidazol-1-ium
CID 87895741
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117

Frequently Asked Questions

What is the IUPAC name of bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate?
The IUPAC name of bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate (CID 88833205) is bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate.
What is the SMILES notation for bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate?
The canonical SMILES for bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate is CCCCCCCCCCCc1n(Cc2ccccc2)cc[n+]1C.CCCCCCCCCCCc1n(Cc2ccccc2)cc[n+]1C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate?
The InChIKey is JNURAECMHJHDSF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H35N2.H2O4S/c2*1-3-4-5-6-7-8-9-10-14-17-22-23(2)18-19-24(22)20-21-15-12-11-13-16-21;1-5(2,3)4/h2*11-13,15-16,18-19H,3-10,14,17,20H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate?
bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate has a molecular weight of 751.14 g/mol, XLogP of 9.53, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate is sourced from PubChem (CID 88833205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).