tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride

C24H36Cl4N8O8 — CID 160699862

IUPACtetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride
SMILESC[n+]1ccn(CC(=O)O)c1.C[n+]1ccn(CC(=O)O)c1.C[n+]1ccn(CC(=O)O)c1.C[n+]1ccn(CC(=O)O)c1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/4C6H8N2O2.4ClH/c4*1-7-2-3-8(5-7)4-6(9)10;;;;/h4*2-3,5H,4H2,1H3;4*1H
InChIKeyROBMIVNJCQEKEA-UHFFFAOYSA-N
MW706.41 g/mol
LogP-14.40
Rot. Bonds8

About tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride

tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride (PubChem CID 160699862) has the molecular formula C24H36Cl4N8O8 and a molecular weight of 706.41 g/mol. Its IUPAC name is tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride.

Molecular Properties

Compound Nametetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride
PubChem CID160699862
Molecular FormulaC24H36Cl4N8O8
Molecular Weight706.41 g/mol
Exact Mass704.14
IUPAC Nametetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride
SMILESC[n+]1ccn(CC(=O)O)c1.C[n+]1ccn(CC(=O)O)c1.C[n+]1ccn(CC(=O)O)c1.C[n+]1ccn(CC(=O)O)c1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/4C6H8N2O2.4ClH/c4*1-7-2-3-8(5-7)4-6(9)10;;;;/h4*2-3,5H,4H2,1H3;4*1H
InChIKeyROBMIVNJCQEKEA-UHFFFAOYSA-N
XLogP-14.40
TPSA184.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.41
LogP ≤ 5-14.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride?
The IUPAC name of tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride (CID 160699862) is tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride.
What is the SMILES notation for tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride?
The canonical SMILES for tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride is C[n+]1ccn(CC(=O)O)c1.C[n+]1ccn(CC(=O)O)c1.C[n+]1ccn(CC(=O)O)c1.C[n+]1ccn(CC(=O)O)c1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride?
The InChIKey is ROBMIVNJCQEKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H8N2O2.4ClH/c4*1-7-2-3-8(5-7)4-6(9)10;;;;/h4*2-3,5H,4H2,1H3;4*1H.
What are the key properties of tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride?
tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride has a molecular weight of 706.41 g/mol, XLogP of -14.40, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride is sourced from PubChem (CID 160699862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).