(1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol

C19H26N4O2+2 — CID 6940259

IUPAC(1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol
SMILESNc1n(CC[NH+]2CCCC2)c2ccccc2[n+]1C[C@H](O)c1ccco1
InChIInChI=1S/C19H24N4O2/c20-19-22(12-11-21-9-3-4-10-21)15-6-1-2-7-16(15)23(19)14-17(24)18-8-5-13-25-18/h1-2,5-8,13,17,20,24H,3-4,9-12,14H2/p+2/t17-/m0/s1
InChIKeyMYLIWBUGKQFXNB-KRWDZBQOSA-P
MW342.44 g/mol
LogP0.52
Rot. Bonds6

About (1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol

(1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol (PubChem CID 6940259) has the molecular formula C19H26N4O2+2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol
PubChem CID6940259
Molecular FormulaC19H26N4O2+2
Molecular Weight342.44 g/mol
Exact Mass342.20
IUPAC Name(1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol
SMILESNc1n(CC[NH+]2CCCC2)c2ccccc2[n+]1C[C@H](O)c1ccco1
InChIInChI=1S/C19H24N4O2/c20-19-22(12-11-21-9-3-4-10-21)15-6-1-2-7-16(15)23(19)14-17(24)18-8-5-13-25-18/h1-2,5-8,13,17,20,24H,3-4,9-12,14H2/p+2/t17-/m0/s1
InChIKeyMYLIWBUGKQFXNB-KRWDZBQOSA-P
XLogP0.52
TPSA72.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol
CID 4106021
(1S)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-thiophen-2-ylethanol
CID 6967882
(2S)-1-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-ol
CID 6942557
(2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 6965423
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol
CID 5038749
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride
CID 44654825
2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride
CID 44658605
3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium
CID 6924402
1-(furan-2-yl)-2-[2-imino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-yl]ethanone
CID 3914531
10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride
CID 44656117
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
CID 44659797
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
CID 7308203

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol?
The IUPAC name of (1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol (CID 6940259) is (1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol.
What is the SMILES notation for (1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol?
The canonical SMILES for (1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol is Nc1n(CC[NH+]2CCCC2)c2ccccc2[n+]1C[C@H](O)c1ccco1.
What is the InChIKey of (1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol?
The InChIKey is MYLIWBUGKQFXNB-KRWDZBQOSA-P. The full InChI is InChI=1S/C19H24N4O2/c20-19-22(12-11-21-9-3-4-10-21)15-6-1-2-7-16(15)23(19)14-17(24)18-8-5-13-25-18/h1-2,5-8,13,17,20,24H,3-4,9-12,14H2/p+2/t17-/m0/s1.
What are the key properties of (1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol?
(1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol has a molecular weight of 342.44 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol is sourced from PubChem (CID 6940259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).