1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate

C42H36ClN5O6 — CID 136568744

IUPAC1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate
SMILESCCN1/C(=C/C=C/c2n(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3[n+]2CC)N(c2ccccc2)c2ccc(C(C)=O)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C42H36N5O2.ClHO4/c1-4-44-37-27-30(29(3)48)23-25-35(37)46(32-15-8-6-9-16-32)40(44)21-14-22-41-45(5-2)38-28-31(42-43-34-19-12-13-20-39(34)49-42)24-26-36(38)47(41)33-17-10-7-11-18-33;2-1(3,4)5/h6-28H,4-5H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyMPAAAZKBVRIZHU-UHFFFAOYSA-M
MW742.23 g/mol
LogP4.73
Rot. Bonds8

About 1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate

1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate (PubChem CID 136568744) has the molecular formula C42H36ClN5O6 and a molecular weight of 742.23 g/mol. Its IUPAC name is 1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate.

Molecular Properties

Compound Name1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate
PubChem CID136568744
Molecular FormulaC42H36ClN5O6
Molecular Weight742.23 g/mol
Exact Mass741.24
IUPAC Name1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate
SMILESCCN1/C(=C/C=C/c2n(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3[n+]2CC)N(c2ccccc2)c2ccc(C(C)=O)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C42H36N5O2.ClHO4/c1-4-44-37-27-30(29(3)48)23-25-35(37)46(32-15-8-6-9-16-32)40(44)21-14-22-41-45(5-2)38-28-31(42-43-34-19-12-13-20-39(34)49-42)24-26-36(38)47(41)33-17-10-7-11-18-33;2-1(3,4)5/h6-28H,4-5H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyMPAAAZKBVRIZHU-UHFFFAOYSA-M
XLogP4.73
TPSA150.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.23
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate?
The IUPAC name of 1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate (CID 136568744) is 1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate.
What is the SMILES notation for 1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate?
The canonical SMILES for 1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate is CCN1/C(=C/C=C/c2n(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3[n+]2CC)N(c2ccccc2)c2ccc(C(C)=O)cc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate?
The InChIKey is MPAAAZKBVRIZHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H36N5O2.ClHO4/c1-4-44-37-27-30(29(3)48)23-25-35(37)46(32-15-8-6-9-16-32)40(44)21-14-22-41-45(5-2)38-28-31(42-43-34-19-12-13-20-39(34)49-42)24-26-36(38)47(41)33-17-10-7-11-18-33;2-1(3,4)5/h6-28H,4-5H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate?
1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate has a molecular weight of 742.23 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[(E)-3-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1-phenylbenzimidazol-5-yl]ethanone perchlorate is sourced from PubChem (CID 136568744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).