(1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol

C28H32N4O2+2 — CID 122222209

IUPAC(1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol
SMILESC=CCn1c([C@@H](O)[C@H](O)c2n(CC=C)c3ccccc3[n+]2CC=C)[n+](CC=C)c2ccccc21
InChIInChI=1S/C28H32N4O2/c1-5-17-29-21-13-9-10-14-22(21)30(18-6-2)27(29)25(33)26(34)28-31(19-7-3)23-15-11-12-16-24(23)32(28)20-8-4/h5-16,25-26,33-34H,1-4,17-20H2/q+2/t25-,26-/m0/s1
InChIKeyQXWBAYLBCBFTAX-UIOOFZCWSA-N
MW456.59 g/mol
LogP3.68
Rot. Bonds11

About (1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol

(1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol (PubChem CID 122222209) has the molecular formula C28H32N4O2+2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol
PubChem CID122222209
Molecular FormulaC28H32N4O2+2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name(1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol
SMILESC=CCn1c([C@@H](O)[C@H](O)c2n(CC=C)c3ccccc3[n+]2CC=C)[n+](CC=C)c2ccccc21
InChIInChI=1S/C28H32N4O2/c1-5-17-29-21-13-9-10-14-22(21)30(18-6-2)27(29)25(33)26(34)28-31(19-7-3)23-15-11-12-16-24(23)32(28)20-8-4/h5-16,25-26,33-34H,1-4,17-20H2/q+2/t25-,26-/m0/s1
InChIKeyQXWBAYLBCBFTAX-UIOOFZCWSA-N
XLogP3.68
TPSA58.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride
CID 44658060
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
CID 44659797
1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide
CID 139222238
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 7361851
(3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol
CID 872627
[1,3-bis(prop-2-enyl)benzimidazol-2-ylidene]chromium
CID 11429221
2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 5172498
1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 44660355
2-fluoro-1-prop-2-enylbenzimidazole
CID 70361625
1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 163331869
2-chloro-1-prop-2-enylbenzimidazole
CID 39916426
2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide
CID 139073992

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol?
The IUPAC name of (1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol (CID 122222209) is (1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol?
The canonical SMILES for (1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol is C=CCn1c([C@@H](O)[C@H](O)c2n(CC=C)c3ccccc3[n+]2CC=C)[n+](CC=C)c2ccccc21.
What is the InChIKey of (1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol?
The InChIKey is QXWBAYLBCBFTAX-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-5-17-29-21-13-9-10-14-22(21)30(18-6-2)27(29)25(33)26(34)28-31(19-7-3)23-15-11-12-16-24(23)32(28)20-8-4/h5-16,25-26,33-34H,1-4,17-20H2/q+2/t25-,26-/m0/s1.
What are the key properties of (1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol?
(1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol has a molecular weight of 456.59 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol is sourced from PubChem (CID 122222209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).