(2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol

C20H24BrN2O2+ — CID 1145516

IUPAC(2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCCCc1n(C[C@H](O)COc2ccc(Br)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C20H24BrN2O2/c1-3-6-20-22(2)18-7-4-5-8-19(18)23(20)13-16(24)14-25-17-11-9-15(21)10-12-17/h4-5,7-12,16,24H,3,6,13-14H2,1-2H3/q+1/t16-/m0/s1
InChIKeyPGJJVSVRGJKEEE-INIZCTEOSA-N
MW404.33 g/mol
LogP3.62
Rot. Bonds7

About (2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol

(2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol (PubChem CID 1145516) has the molecular formula C20H24BrN2O2+ and a molecular weight of 404.33 g/mol. Its IUPAC name is (2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
PubChem CID1145516
Molecular FormulaC20H24BrN2O2+
Molecular Weight404.33 g/mol
Exact Mass403.10
IUPAC Name(2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCCCc1n(C[C@H](O)COc2ccc(Br)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C20H24BrN2O2/c1-3-6-20-22(2)18-7-4-5-8-19(18)23(20)13-16(24)14-25-17-11-9-15(21)10-12-17/h4-5,7-12,16,24H,3,6,13-14H2,1-2H3/q+1/t16-/m0/s1
InChIKeyPGJJVSVRGJKEEE-INIZCTEOSA-N
XLogP3.62
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.62
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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Related Compounds

(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 851132
1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 2885369
1-(4-fluorophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 146050933
(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 991937
(2R)-1-(3-chlorophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 991941
(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 806367
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-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 3149707
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885214
(2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 709289

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol (CID 1145516) is (2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol is CCCc1n(C[C@H](O)COc2ccc(Br)cc2)c2ccccc2[n+]1C.
What is the InChIKey of (2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol?
The InChIKey is PGJJVSVRGJKEEE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24BrN2O2/c1-3-6-20-22(2)18-7-4-5-8-19(18)23(20)13-16(24)14-25-17-11-9-15(21)10-12-17/h4-5,7-12,16,24H,3,6,13-14H2,1-2H3/q+1/t16-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol?
(2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol has a molecular weight of 404.33 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol is sourced from PubChem (CID 1145516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).