(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol

C23H24N3O2+ — CID 7093397

IUPAC(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
SMILESNc1n(C[C@H](O)COc2ccccc2)c2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C23H23N3O2/c24-23-25(15-18-9-3-1-4-10-18)21-13-7-8-14-22(21)26(23)16-19(27)17-28-20-11-5-2-6-12-20/h1-14,19,24,27H,15-17H2/p+1/t19-/m0/s1
InChIKeyYLKDCSKJNOKCGZ-IBGZPJMESA-O
MW374.46 g/mol
LogP3.00
Rot. Bonds7

About (2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol

(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol (PubChem CID 7093397) has the molecular formula C23H24N3O2+ and a molecular weight of 374.46 g/mol. Its IUPAC name is (2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
PubChem CID7093397
Molecular FormulaC23H24N3O2+
Molecular Weight374.46 g/mol
Exact Mass374.19
IUPAC Name(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
SMILESNc1n(C[C@H](O)COc2ccccc2)c2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C23H23N3O2/c24-23-25(15-18-9-3-1-4-10-18)21-13-7-8-14-22(21)26(23)16-19(27)17-28-20-11-5-2-6-12-20/h1-14,19,24,27H,15-17H2/p+1/t19-/m0/s1
InChIKeyYLKDCSKJNOKCGZ-IBGZPJMESA-O
XLogP3.00
TPSA64.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol
CID 5128349
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 2885369
1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 123132390
1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
CID 11290070
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 7361851
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 658293
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 44662233
(2R)-1-(4-chlorophenoxy)-3-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)propan-2-ol
CID 7361872

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol (CID 7093397) is (2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol is Nc1n(C[C@H](O)COc2ccccc2)c2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of (2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol?
The InChIKey is YLKDCSKJNOKCGZ-IBGZPJMESA-O. The full InChI is InChI=1S/C23H23N3O2/c24-23-25(15-18-9-3-1-4-10-18)21-13-7-8-14-22(21)26(23)16-19(27)17-28-20-11-5-2-6-12-20/h1-14,19,24,27H,15-17H2/p+1/t19-/m0/s1.
What are the key properties of (2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol?
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol has a molecular weight of 374.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 7093397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).