5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol

C14H17N4O+ — CID 137178588

IUPAC5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol
SMILESCCn1c(C2=C(O)CN=C2N)[n+](C)c2ccccc21
InChIInChI=1S/C14H16N4O/c1-3-18-10-7-5-4-6-9(10)17(2)14(18)12-11(19)8-16-13(12)15/h4-7H,3,8H2,1-2H3,(H2,15,16)/p+1
InChIKeyCASBWBACDXLPPB-UHFFFAOYSA-O
MW257.32 g/mol
LogP1.13
Rot. Bonds2

About 5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol

5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol (PubChem CID 137178588) has the molecular formula C14H17N4O+ and a molecular weight of 257.32 g/mol. Its IUPAC name is 5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol
PubChem CID137178588
Molecular FormulaC14H17N4O+
Molecular Weight257.32 g/mol
Exact Mass257.14
IUPAC Name5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol
SMILESCCn1c(C2=C(O)CN=C2N)[n+](C)c2ccccc21
InChIInChI=1S/C14H16N4O/c1-3-18-10-7-5-4-6-9(10)17(2)14(18)12-11(19)8-16-13(12)15/h4-7H,3,8H2,1-2H3,(H2,15,16)/p+1
InChIKeyCASBWBACDXLPPB-UHFFFAOYSA-O
XLogP1.13
TPSA67.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.13
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

2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride
CID 137178589
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride
CID 137178581
CID 10816440
CID 10816440
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
5-(1-ethylbenzimidazol-2-yl)-2H-imidazol-4-amine
CID 142273017
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide
CID 139222238
1-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)hexan-2-one
CID 4673558
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
(1,3-diethylbenzimidazol-3-ium-2-yl)methanol
CID 3280571

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol (CID 137178588) is 5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol is CCn1c(C2=C(O)CN=C2N)[n+](C)c2ccccc21.
What is the InChIKey of 5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol?
The InChIKey is CASBWBACDXLPPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N4O/c1-3-18-10-7-5-4-6-9(10)17(2)14(18)12-11(19)8-16-13(12)15/h4-7H,3,8H2,1-2H3,(H2,15,16)/p+1.
What are the key properties of 5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol?
5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol has a molecular weight of 257.32 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 137178588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).