(4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one

C33H33N4O2S+ — CID 153467612

IUPAC(4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one
SMILESCCN1/C(=C/C2=C(S)/C(=C\c3n(CC)c4ccccc4[n+]3Cc3ccccc3)C2=O)N(CCO)c2ccccc21
InChIInChI=1S/C33H32N4O2S/c1-3-34-26-14-8-10-16-28(26)36(18-19-38)30(34)20-24-32(39)25(33(24)40)21-31-35(4-2)27-15-9-11-17-29(27)37(31)22-23-12-6-5-7-13-23/h5-17,20-21,38H,3-4,18-19,22H2,1-2H3/p+1
InChIKeyOPJRFXNVLVBBSE-UHFFFAOYSA-O
MW549.72 g/mol
LogP5.33
Rot. Bonds8

About (4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one

(4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one (PubChem CID 153467612) has the molecular formula C33H33N4O2S+ and a molecular weight of 549.72 g/mol. Its IUPAC name is (4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one.

Molecular Properties

Compound Name(4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one
PubChem CID153467612
Molecular FormulaC33H33N4O2S+
Molecular Weight549.72 g/mol
Exact Mass549.23
IUPAC Name(4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one
SMILESCCN1/C(=C/C2=C(S)/C(=C\c3n(CC)c4ccccc4[n+]3Cc3ccccc3)C2=O)N(CCO)c2ccccc21
InChIInChI=1S/C33H32N4O2S/c1-3-34-26-14-8-10-16-28(26)36(18-19-38)30(34)20-24-32(39)25(33(24)40)21-31-35(4-2)27-15-9-11-17-29(27)37(31)22-23-12-6-5-7-13-23/h5-17,20-21,38H,3-4,18-19,22H2,1-2H3/p+1
InChIKeyOPJRFXNVLVBBSE-UHFFFAOYSA-O
XLogP5.33
TPSA52.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one
CID 153467470
bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide
CID 162063251
ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate
CID 162177809
2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one
CID 157057104
(4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 173464953
(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one
CID 159436766
1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
CID 11290070
(1,3-diethylbenzimidazol-3-ium-2-yl)methanol
CID 3280571
2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
CID 153467521
(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one
CID 159511428
1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate
CID 118753780
2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide
CID 11410978

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one?
The IUPAC name of (4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one (CID 153467612) is (4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one.
What is the SMILES notation for (4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one?
The canonical SMILES for (4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one is CCN1/C(=C/C2=C(S)/C(=C\c3n(CC)c4ccccc4[n+]3Cc3ccccc3)C2=O)N(CCO)c2ccccc21.
What is the InChIKey of (4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one?
The InChIKey is OPJRFXNVLVBBSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H32N4O2S/c1-3-34-26-14-8-10-16-28(26)36(18-19-38)30(34)20-24-32(39)25(33(24)40)21-31-35(4-2)27-15-9-11-17-29(27)37(31)22-23-12-6-5-7-13-23/h5-17,20-21,38H,3-4,18-19,22H2,1-2H3/p+1.
What are the key properties of (4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one?
(4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one has a molecular weight of 549.72 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1-benzyl-3-ethylbenzimidazol-1-ium-2-yl)methylidene]-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one is sourced from PubChem (CID 153467612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).