1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol

C24H18N5O3+ — CID 91802043

IUPAC1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol
SMILESCOc1ncccc1C1=NC=C=[N+]=C1Oc1ccc(C(O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H18N5O3/c1-31-23-17(5-4-12-26-23)20-24(27-14-13-25-20)32-16-10-8-15(9-11-16)21(30)22-28-18-6-2-3-7-19(18)29-22/h2-13,21,30H,1H3,(H,28,29)/q+1
InChIKeyHGMRSQJFKMDCTF-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.58
Rot. Bonds5

About 1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol

1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol (PubChem CID 91802043) has the molecular formula C24H18N5O3+ and a molecular weight of 424.44 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol
PubChem CID91802043
Molecular FormulaC24H18N5O3+
Molecular Weight424.44 g/mol
Exact Mass424.14
IUPAC Name1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol
SMILESCOc1ncccc1C1=NC=C=[N+]=C1Oc1ccc(C(O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H18N5O3/c1-31-23-17(5-4-12-26-23)20-24(27-14-13-25-20)32-16-10-8-15(9-11-16)21(30)22-28-18-6-2-3-7-19(18)29-22/h2-13,21,30H,1H3,(H,28,29)/q+1
InChIKeyHGMRSQJFKMDCTF-UHFFFAOYSA-N
XLogP2.58
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(S)-1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-2-yl]oxyphenyl]methanol;(R)-1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-2-yl]oxyphenyl]methanol
CID 160693208
1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanol
CID 143998201
(6-methoxy-1H-benzimidazol-2-yl)-(4-methoxyphenyl)methanol
CID 89433863
1H-benzimidazol-2-yl-(4-chlorophenyl)methanol
CID 21125
1-[4-[3-[4-[1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 59351312
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
1H-benzimidazol-2-yl(cyclopenta-1,4-dien-1-yl)methanol
CID 91928092
(4-methoxyphenyl)-(2-methoxy-3-pyridinyl)methanol
CID 22934973
1H-benzimidazol-2-yl-[4-[[3-(3-methoxy-2-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone
CID 59326938
1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol
CID 21459115
1-(1H-benzimidazol-2-yl)-2-(4-methoxy-3-methyl-2-pyridinyl)ethanol
CID 166632560
1H-benzimidazol-2-yl-[4-[[3-(3-methoxyphenyl)-2-pyridinyl]oxy]phenyl]methanone
CID 59327120

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol (CID 91802043) is 1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol is COc1ncccc1C1=NC=C=[N+]=C1Oc1ccc(C(O)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol?
The InChIKey is HGMRSQJFKMDCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N5O3/c1-31-23-17(5-4-12-26-23)20-24(27-14-13-25-20)32-16-10-8-15(9-11-16)21(30)22-28-18-6-2-3-7-19(18)29-22/h2-13,21,30H,1H3,(H,28,29)/q+1.
What are the key properties of 1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol?
1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol has a molecular weight of 424.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[3-(2-methoxy-3-pyridinyl)pyrazin-1-ium-2-yl]oxyphenyl]methanol is sourced from PubChem (CID 91802043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).