(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole

C29H25N2O2+ — CID 5475028

IUPAC(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole
SMILESCCN1/C(=C/C=C/c2oc3ccc4ccccc4c3[n+]2CC)Oc2ccc3ccccc3c21
InChIInChI=1S/C29H25N2O2/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27/h5-19H,3-4H2,1-2H3/q+1
InChIKeyOJVKTLIEOIDYQI-UHFFFAOYSA-N
MW433.53 g/mol
LogP6.82
Rot. Bonds4

About (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole

(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole (PubChem CID 5475028) has the molecular formula C29H25N2O2+ and a molecular weight of 433.53 g/mol. Its IUPAC name is (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole.

Molecular Properties

Compound Name(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole
PubChem CID5475028
Molecular FormulaC29H25N2O2+
Molecular Weight433.53 g/mol
Exact Mass433.19
IUPAC Name(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole
SMILESCCN1/C(=C/C=C/c2oc3ccc4ccccc4c3[n+]2CC)Oc2ccc3ccccc3c21
InChIInChI=1S/C29H25N2O2/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27/h5-19H,3-4H2,1-2H3/q+1
InChIKeyOJVKTLIEOIDYQI-UHFFFAOYSA-N
XLogP6.82
TPSA29.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 112786
CID 112786
CID 78769
CID 78769
CID 73744
CID 73744
CID 5332173
CID 5332173
CID 154899
CID 154899
CID 6538326
CID 6538326
CID 86930
CID 86930
CID 5702692
CID 5702692
CID 5718631
CID 5718631
CID 129138000
CID 129138000
CID 66555
CID 66555
CID 454420
CID 454420

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole?
The IUPAC name of (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole (CID 5475028) is (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole.
What is the SMILES notation for (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole?
The canonical SMILES for (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole is CCN1/C(=C/C=C/c2oc3ccc4ccccc4c3[n+]2CC)Oc2ccc3ccccc3c21.
What is the InChIKey of (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole?
The InChIKey is OJVKTLIEOIDYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N2O2/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27/h5-19H,3-4H2,1-2H3/q+1.
What are the key properties of (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole?
(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole has a molecular weight of 433.53 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole is sourced from PubChem (CID 5475028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).