tetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride

C32H60Cl4N8 — CID 162121605

IUPACtetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/4C8H15N2.4ClH/c4*1-3-4-5-10-7-6-9(2)8-10;;;;/h4*6-8H,3-5H2,1-2H3;4*1H/q4*+1;;;;/p-4
InChIKeyLCXJCNGYHOHMPB-UHFFFAOYSA-J
MW698.70 g/mol
LogP-7.53
Rot. Bonds12

About tetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride

tetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride (PubChem CID 162121605) has the molecular formula C32H60Cl4N8 and a molecular weight of 698.70 g/mol. Its IUPAC name is tetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride.

Molecular Properties

Compound Nametetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride
PubChem CID162121605
Molecular FormulaC32H60Cl4N8
Molecular Weight698.70 g/mol
Exact Mass696.37
IUPAC Nametetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/4C8H15N2.4ClH/c4*1-3-4-5-10-7-6-9(2)8-10;;;;/h4*6-8H,3-5H2,1-2H3;4*1H/q4*+1;;;;/p-4
InChIKeyLCXJCNGYHOHMPB-UHFFFAOYSA-J
XLogP-7.53
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.70
LogP ≤ 5-7.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride?
The IUPAC name of tetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride (CID 162121605) is tetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride.
What is the SMILES notation for tetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride?
The canonical SMILES for tetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride is CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of tetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride?
The InChIKey is LCXJCNGYHOHMPB-UHFFFAOYSA-J. The full InChI is InChI=1S/4C8H15N2.4ClH/c4*1-3-4-5-10-7-6-9(2)8-10;;;;/h4*6-8H,3-5H2,1-2H3;4*1H/q4*+1;;;;/p-4.
What are the key properties of tetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride?
tetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride has a molecular weight of 698.70 g/mol, XLogP of -7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-butyl-3-methylimidazol-3-ium);tetrachloride is sourced from PubChem (CID 162121605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).