1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol

C20H25N2O2+ — CID 2885729

IUPAC1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCc1cc2c(cc1C)[n+](C)cn2CC(O)COCc1ccccc1
InChIInChI=1S/C20H25N2O2/c1-15-9-19-20(10-16(15)2)22(14-21(19)3)11-18(23)13-24-12-17-7-5-4-6-8-17/h4-10,14,18,23H,11-13H2,1-3H3/q+1
InChIKeyPQUKQFYAORHKTG-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.66
Rot. Bonds6

About 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol

1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol (PubChem CID 2885729) has the molecular formula C20H25N2O2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
PubChem CID2885729
Molecular FormulaC20H25N2O2+
Molecular Weight325.43 g/mol
Exact Mass325.19
IUPAC Name1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCc1cc2c(cc1C)[n+](C)cn2CC(O)COCc1ccccc1
InChIInChI=1S/C20H25N2O2/c1-15-9-19-20(10-16(15)2)22(14-21(19)3)11-18(23)13-24-12-17-7-5-4-6-8-17/h4-10,14,18,23H,11-13H2,1-3H3/q+1
InChIKeyPQUKQFYAORHKTG-UHFFFAOYSA-N
XLogP2.66
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The IUPAC name of 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol (CID 2885729) is 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol.
What is the SMILES notation for 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The canonical SMILES for 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol is Cc1cc2c(cc1C)[n+](C)cn2CC(O)COCc1ccccc1.
What is the InChIKey of 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The InChIKey is PQUKQFYAORHKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O2/c1-15-9-19-20(10-16(15)2)22(14-21(19)3)11-18(23)13-24-12-17-7-5-4-6-8-17/h4-10,14,18,23H,11-13H2,1-3H3/q+1.
What are the key properties of 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol has a molecular weight of 325.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol is sourced from PubChem (CID 2885729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).