(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol

C24H27N2O2+ — CID 991937

IUPAC(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol
SMILESCCCc1n(C[C@@H](O)COc2ccc3ccccc3c2)c2ccccc2[n+]1C
InChIInChI=1S/C24H27N2O2/c1-3-8-24-25(2)22-11-6-7-12-23(22)26(24)16-20(27)17-28-21-14-13-18-9-4-5-10-19(18)15-21/h4-7,9-15,20,27H,3,8,16-17H2,1-2H3/q+1/t20-/m1/s1
InChIKeyZRYNHKXBRUGMEP-HXUWFJFHSA-N
MW375.49 g/mol
LogP4.01
Rot. Bonds7

About (2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol

(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol (PubChem CID 991937) has the molecular formula C24H27N2O2+ and a molecular weight of 375.49 g/mol. Its IUPAC name is (2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol
PubChem CID991937
Molecular FormulaC24H27N2O2+
Molecular Weight375.49 g/mol
Exact Mass375.21
IUPAC Name(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol
SMILESCCCc1n(C[C@@H](O)COc2ccc3ccccc3c2)c2ccccc2[n+]1C
InChIInChI=1S/C24H27N2O2/c1-3-8-24-25(2)22-11-6-7-12-23(22)26(24)16-20(27)17-28-21-14-13-18-9-4-5-10-19(18)15-21/h4-7,9-15,20,27H,3,8,16-17H2,1-2H3/q+1/t20-/m1/s1
InChIKeyZRYNHKXBRUGMEP-HXUWFJFHSA-N
XLogP4.01
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.01
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
(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
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-1-yloxypropan-2-ol
CID 991935
1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885465
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 3149707
(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
CID 2885214
(2R)-1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 709289
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885213

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol?
The IUPAC name of (2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol (CID 991937) is (2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol.
What is the SMILES notation for (2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol?
The canonical SMILES for (2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol is CCCc1n(C[C@@H](O)COc2ccc3ccccc3c2)c2ccccc2[n+]1C.
What is the InChIKey of (2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol?
The InChIKey is ZRYNHKXBRUGMEP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27N2O2/c1-3-8-24-25(2)22-11-6-7-12-23(22)26(24)16-20(27)17-28-21-14-13-18-9-4-5-10-19(18)15-21/h4-7,9-15,20,27H,3,8,16-17H2,1-2H3/q+1/t20-/m1/s1.
What are the key properties of (2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol?
(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol has a molecular weight of 375.49 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol is sourced from PubChem (CID 991937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).