2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride

C19H25ClN4O — CID 137178589

IUPAC2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride
SMILESCCn1c(C2=C(O)C3(CCCCC3)N=C2N)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C19H24N4O.ClH/c1-3-23-14-10-6-5-9-13(14)22(2)18(23)15-16(24)19(21-17(15)20)11-7-4-8-12-19;/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H2,20,21);1H
InChIKeyHZOTXICRNRLXBL-UHFFFAOYSA-N
MW360.89 g/mol
LogP-0.17
Rot. Bonds2

About 2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride

2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride (PubChem CID 137178589) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is 2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride.

Molecular Properties

Compound Name2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride
PubChem CID137178589
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride
SMILESCCn1c(C2=C(O)C3(CCCCC3)N=C2N)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C19H24N4O.ClH/c1-3-23-14-10-6-5-9-13(14)22(2)18(23)15-16(24)19(21-17(15)20)11-7-4-8-12-19;/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H2,20,21);1H
InChIKeyHZOTXICRNRLXBL-UHFFFAOYSA-N
XLogP-0.17
TPSA67.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 5-0.17
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

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CID 137178581
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
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1-[[1-[(2-aminobenzimidazol-1-yl)methyl]cyclohexyl]methyl]benzimidazol-2-amine
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride?
The IUPAC name of 2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride (CID 137178589) is 2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride.
What is the SMILES notation for 2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride?
The canonical SMILES for 2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride is CCn1c(C2=C(O)C3(CCCCC3)N=C2N)[n+](C)c2ccccc21.[Cl-].
What is the InChIKey of 2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride?
The InChIKey is HZOTXICRNRLXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O.ClH/c1-3-23-14-10-6-5-9-13(14)22(2)18(23)15-16(24)19(21-17(15)20)11-7-4-8-12-19;/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H2,20,21);1H.
What are the key properties of 2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride?
2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride has a molecular weight of 360.89 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-ethyl-3-methylbenzimidazol-3-ium-2-yl)-1-azaspiro[4.5]deca-1,3-dien-4-ol chloride is sourced from PubChem (CID 137178589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).