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

C20H25IN2O2 — CID 2885728

IUPAC1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
SMILESCc1cc2c(cc1C)[n+](C)cn2CC(O)COCc1ccccc1.[I-]
InChIInChI=1S/C20H25N2O2.HI/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;1H/q+1;/p-1
InChIKeyKKWVNULYUQWVKA-UHFFFAOYSA-M
MW452.34 g/mol
LogP-0.34
Rot. Bonds6

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

1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (PubChem CID 2885728) has the molecular formula C20H25IN2O2 and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.

Molecular Properties

Compound Name1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
PubChem CID2885728
Molecular FormulaC20H25IN2O2
Molecular Weight452.34 g/mol
Exact Mass452.10
IUPAC Name1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
SMILESCc1cc2c(cc1C)[n+](C)cn2CC(O)COCc1ccccc1.[I-]
InChIInChI=1S/C20H25N2O2.HI/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;1H/q+1;/p-1
InChIKeyKKWVNULYUQWVKA-UHFFFAOYSA-M
XLogP-0.34
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 iodide?
The IUPAC name of 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (CID 2885728) is 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.
What is the SMILES notation for 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The canonical SMILES for 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide is Cc1cc2c(cc1C)[n+](C)cn2CC(O)COCc1ccccc1.[I-].
What is the InChIKey of 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The InChIKey is KKWVNULYUQWVKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N2O2.HI/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;1H/q+1;/p-1.
What are the key properties of 1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
1-phenylmethoxy-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide has a molecular weight of 452.34 g/mol, XLogP of -0.34, 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 iodide is sourced from PubChem (CID 2885728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).