2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide

C27H28IN3O — CID 12736775

IUPAC2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide
SMILESCCN1C(=C/C=C/c2oc3ccccc3[n+]2CC)N(CC)c2cc3ccccc3cc21.[I-]
InChIInChI=1S/C27H28N3O.HI/c1-4-28-23-18-20-12-7-8-13-21(20)19-24(23)29(5-2)26(28)16-11-17-27-30(6-3)22-14-9-10-15-25(22)31-27;/h7-19H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyOYIPPMZHLVFLQQ-UHFFFAOYSA-M
MW537.45 g/mol
LogP3.12
Rot. Bonds5

About 2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide

2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide (PubChem CID 12736775) has the molecular formula C27H28IN3O and a molecular weight of 537.45 g/mol. Its IUPAC name is 2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide.

Molecular Properties

Compound Name2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide
PubChem CID12736775
Molecular FormulaC27H28IN3O
Molecular Weight537.45 g/mol
Exact Mass537.13
IUPAC Name2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide
SMILESCCN1C(=C/C=C/c2oc3ccccc3[n+]2CC)N(CC)c2cc3ccccc3cc21.[I-]
InChIInChI=1S/C27H28N3O.HI/c1-4-28-23-18-20-12-7-8-13-21(20)19-24(23)29(5-2)26(28)16-11-17-27-30(6-3)22-14-9-10-15-25(22)31-27;/h7-19H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyOYIPPMZHLVFLQQ-UHFFFAOYSA-M
XLogP3.12
TPSA23.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide?
The IUPAC name of 2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide (CID 12736775) is 2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide.
What is the SMILES notation for 2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide?
The canonical SMILES for 2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide is CCN1C(=C/C=C/c2oc3ccccc3[n+]2CC)N(CC)c2cc3ccccc3cc21.[I-].
What is the InChIKey of 2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide?
The InChIKey is OYIPPMZHLVFLQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28N3O.HI/c1-4-28-23-18-20-12-7-8-13-21(20)19-24(23)29(5-2)26(28)16-11-17-27-30(6-3)22-14-9-10-15-25(22)31-27;/h7-19H,4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide?
2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide has a molecular weight of 537.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(1,3-diethylbenzo[f]benzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium iodide is sourced from PubChem (CID 12736775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).