3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide

C31H37Cl4IN4O4 — CID 57350413

IUPAC3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide
SMILESCCN1C(=C=CCC2N(CC)c3cc(Cl)c(Cl)cc3[NH+]2CCCOC(C)=O)N(CCCOC(C)=O)c2cc(Cl)c(Cl)cc21.[I-]
InChIInChI=1S/C31H36Cl4N4O4.HI/c1-5-36-26-16-22(32)24(34)18-28(26)38(12-8-14-42-20(3)40)30(36)10-7-11-31-37(6-2)27-17-23(33)25(35)19-29(27)39(31)13-9-15-43-21(4)41;/h7,16-19,30H,5-6,8-10,12-15H2,1-4H3;1H
InChIKeyBCLJIWZJFJSAHP-UHFFFAOYSA-N
MW798.38 g/mol
LogP3.63
Rot. Bonds12

About 3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide

3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide (PubChem CID 57350413) has the molecular formula C31H37Cl4IN4O4 and a molecular weight of 798.38 g/mol. Its IUPAC name is 3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide.

Molecular Properties

Compound Name3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide
PubChem CID57350413
Molecular FormulaC31H37Cl4IN4O4
Molecular Weight798.38 g/mol
Exact Mass796.06
IUPAC Name3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide
SMILESCCN1C(=C=CCC2N(CC)c3cc(Cl)c(Cl)cc3[NH+]2CCCOC(C)=O)N(CCCOC(C)=O)c2cc(Cl)c(Cl)cc21.[I-]
InChIInChI=1S/C31H36Cl4N4O4.HI/c1-5-36-26-16-22(32)24(34)18-28(26)38(12-8-14-42-20(3)40)30(36)10-7-11-31-37(6-2)27-17-23(33)25(35)19-29(27)39(31)13-9-15-43-21(4)41;/h7,16-19,30H,5-6,8-10,12-15H2,1-4H3;1H
InChIKeyBCLJIWZJFJSAHP-UHFFFAOYSA-N
XLogP3.63
TPSA66.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide?
The IUPAC name of 3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide (CID 57350413) is 3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide.
What is the SMILES notation for 3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide?
The canonical SMILES for 3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide is CCN1C(=C=CCC2N(CC)c3cc(Cl)c(Cl)cc3[NH+]2CCCOC(C)=O)N(CCCOC(C)=O)c2cc(Cl)c(Cl)cc21.[I-].
What is the InChIKey of 3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide?
The InChIKey is BCLJIWZJFJSAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl4N4O4.HI/c1-5-36-26-16-22(32)24(34)18-28(26)38(12-8-14-42-20(3)40)30(36)10-7-11-31-37(6-2)27-17-23(33)25(35)19-29(27)39(31)13-9-15-43-21(4)41;/h7,16-19,30H,5-6,8-10,12-15H2,1-4H3;1H.
What are the key properties of 3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide?
3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide has a molecular weight of 798.38 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-2-enyl]-5,6-dichloro-3-ethyl-1,2-dihydrobenzimidazol-1-ium-1-yl]propyl acetate iodide is sourced from PubChem (CID 57350413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).