bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate

C20H38N4O4S — CID 86654827

IUPACbis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate
SMILESCCCn1cc[n+](CCC)c1C.CCCn1cc[n+](CCC)c1C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H19N2.H2O4S/c2*1-4-6-11-8-9-12(7-5-2)10(11)3;1-5(2,3)4/h2*8-9H,4-7H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyBPIBNHDFGBINDT-UHFFFAOYSA-L
MW430.62 g/mol
LogP2.47
Rot. Bonds8

About bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate

bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate (PubChem CID 86654827) has the molecular formula C20H38N4O4S and a molecular weight of 430.62 g/mol. Its IUPAC name is bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate.

Molecular Properties

Compound Namebis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate
PubChem CID86654827
Molecular FormulaC20H38N4O4S
Molecular Weight430.62 g/mol
Exact Mass430.26
IUPAC Namebis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate
SMILESCCCn1cc[n+](CCC)c1C.CCCn1cc[n+](CCC)c1C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H19N2.H2O4S/c2*1-4-6-11-8-9-12(7-5-2)10(11)3;1-5(2,3)4/h2*8-9H,4-7H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyBPIBNHDFGBINDT-UHFFFAOYSA-L
XLogP2.47
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
2-methyl-3-propylimidazol-3-ium-1-sulfonic acid
CID 141305499
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
1-butyl-3-dodecyl-2-methylimidazol-3-ium
CID 87805298
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate?
The IUPAC name of bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate (CID 86654827) is bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate.
What is the SMILES notation for bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate?
The canonical SMILES for bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate is CCCn1cc[n+](CCC)c1C.CCCn1cc[n+](CCC)c1C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate?
The InChIKey is BPIBNHDFGBINDT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H19N2.H2O4S/c2*1-4-6-11-8-9-12(7-5-2)10(11)3;1-5(2,3)4/h2*8-9H,4-7H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate?
bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate has a molecular weight of 430.62 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate is sourced from PubChem (CID 86654827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).