3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol

C22H37N6O+3 — CID 59281040

IUPAC3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol
SMILESCc1n(CCC[n+]2ccn(CCC[n+]3ccn(CCCO)c3C)c2C)cc[n+]1C
InChIInChI=1S/C22H37N6O/c1-20-23(4)13-14-24(20)8-5-9-25-15-16-26(21(25)2)10-6-11-27-17-18-28(22(27)3)12-7-19-29/h13-18,29H,5-12,19H2,1-4H3/q+3
InChIKeyRZFIOQIDALFSOQ-UHFFFAOYSA-N
MW401.58 g/mol
LogP0.98
Rot. Bonds11

About 3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol

3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol (PubChem CID 59281040) has the molecular formula C22H37N6O+3 and a molecular weight of 401.58 g/mol. Its IUPAC name is 3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol
PubChem CID59281040
Molecular FormulaC22H37N6O+3
Molecular Weight401.58 g/mol
Exact Mass401.30
IUPAC Name3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol
SMILESCc1n(CCC[n+]2ccn(CCC[n+]3ccn(CCCO)c3C)c2C)cc[n+]1C
InChIInChI=1S/C22H37N6O/c1-20-23(4)13-14-24(20)8-5-9-25-15-16-26(21(25)2)10-6-11-27-17-18-28(22(27)3)12-7-19-29/h13-18,29H,5-12,19H2,1-4H3/q+3
InChIKeyRZFIOQIDALFSOQ-UHFFFAOYSA-N
XLogP0.98
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 50.98
H-Bond Donors ≤ 51
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 3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol?
The IUPAC name of 3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol (CID 59281040) is 3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol.
What is the SMILES notation for 3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol?
The canonical SMILES for 3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol is Cc1n(CCC[n+]2ccn(CCC[n+]3ccn(CCCO)c3C)c2C)cc[n+]1C.
What is the InChIKey of 3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol?
The InChIKey is RZFIOQIDALFSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N6O/c1-20-23(4)13-14-24(20)8-5-9-25-15-16-26(21(25)2)10-6-11-27-17-18-28(22(27)3)12-7-19-29/h13-18,29H,5-12,19H2,1-4H3/q+3.
What are the key properties of 3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol?
3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol has a molecular weight of 401.58 g/mol, XLogP of 0.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol is sourced from PubChem (CID 59281040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).