1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide

C20H25IN2O2 — CID 2885369

IUPAC1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
SMILESCCCc1n(CC(O)COc2ccccc2)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C20H25N2O2.HI/c1-3-9-20-21(2)18-12-7-8-13-19(18)22(20)14-16(23)15-24-17-10-5-4-6-11-17;/h4-8,10-13,16,23H,3,9,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyJBZZPDWZBSHJHL-UHFFFAOYSA-M
MW452.34 g/mol
LogP-0.14
Rot. Bonds7

About 1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide

1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide (PubChem CID 2885369) has the molecular formula C20H25IN2O2 and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide.

Molecular Properties

Compound Name1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
PubChem CID2885369
Molecular FormulaC20H25IN2O2
Molecular Weight452.34 g/mol
Exact Mass452.10
IUPAC Name1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
SMILESCCCc1n(CC(O)COc2ccccc2)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C20H25N2O2.HI/c1-3-9-20-21(2)18-12-7-8-13-19(18)22(20)14-16(23)15-24-17-10-5-4-6-11-17;/h4-8,10-13,16,23H,3,9,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyJBZZPDWZBSHJHL-UHFFFAOYSA-M
XLogP-0.14
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 5-0.14
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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Related Compounds

1-(4-fluorophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 146050933
(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 851132
(2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 1145516
(2R)-1-(3-chlorophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 991941
(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 991937
1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885465
(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol
CID 991935
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648
(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 806367
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885213
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 3149707
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885214

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide?
The IUPAC name of 1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide (CID 2885369) is 1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide.
What is the SMILES notation for 1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide?
The canonical SMILES for 1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide is CCCc1n(CC(O)COc2ccccc2)c2ccccc2[n+]1C.[I-].
What is the InChIKey of 1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide?
The InChIKey is JBZZPDWZBSHJHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N2O2.HI/c1-3-9-20-21(2)18-12-7-8-13-19(18)22(20)14-16(23)15-24-17-10-5-4-6-11-17;/h4-8,10-13,16,23H,3,9,14-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide?
1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide has a molecular weight of 452.34 g/mol, XLogP of -0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide is sourced from PubChem (CID 2885369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).