(1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol

C23H30N4O3+2 — CID 6963114

IUPAC(1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol
SMILESNc1n(CC[NH+]2CCCCC2)c2ccccc2[n+]1C[C@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N4O3/c24-23-26(13-12-25-10-4-1-5-11-25)18-6-2-3-7-19(18)27(23)15-20(28)17-8-9-21-22(14-17)30-16-29-21/h2-3,6-9,14,20,24,28H,1,4-5,10-13,15-16H2/p+2/t20-/m0/s1
InChIKeyWFRCAMGEBHKJFW-FQEVSTJZSA-P
MW410.52 g/mol
LogP1.04
Rot. Bonds6

About (1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol

(1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol (PubChem CID 6963114) has the molecular formula C23H30N4O3+2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol
PubChem CID6963114
Molecular FormulaC23H30N4O3+2
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name(1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol
SMILESNc1n(CC[NH+]2CCCCC2)c2ccccc2[n+]1C[C@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N4O3/c24-23-26(13-12-25-10-4-1-5-11-25)18-6-2-3-7-19(18)27(23)15-20(28)17-8-9-21-22(14-17)30-16-29-21/h2-3,6-9,14,20,24,28H,1,4-5,10-13,15-16H2/p+2/t20-/m0/s1
InChIKeyWFRCAMGEBHKJFW-FQEVSTJZSA-P
XLogP1.04
TPSA77.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
(1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 8005106
2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol
CID 82112199
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006036
(1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol
CID 40905532
(1S)-1-(1,3-benzodioxol-5-yl)-2-(1,2-dihydroimidazo[1,2-a]benzimidazol-4-yl)ethanol
CID 948489
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
1-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)ethanol
CID 649825
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol
CID 61349275

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol?
The IUPAC name of (1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol (CID 6963114) is (1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol.
What is the SMILES notation for (1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol?
The canonical SMILES for (1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol is Nc1n(CC[NH+]2CCCCC2)c2ccccc2[n+]1C[C@H](O)c1ccc2c(c1)OCO2.
What is the InChIKey of (1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol?
The InChIKey is WFRCAMGEBHKJFW-FQEVSTJZSA-P. The full InChI is InChI=1S/C23H28N4O3/c24-23-26(13-12-25-10-4-1-5-11-25)18-6-2-3-7-19(18)27(23)15-20(28)17-8-9-21-22(14-17)30-16-29-21/h2-3,6-9,14,20,24,28H,1,4-5,10-13,15-16H2/p+2/t20-/m0/s1.
What are the key properties of (1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol?
(1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol has a molecular weight of 410.52 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[2-amino-3-(2-piperidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanol is sourced from PubChem (CID 6963114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).