1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium

C29H27N2OS+ — CID 14618177

IUPAC1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium
SMILESCCN1/C(=C/C=C/C=C/C=C/c2oc3ccc4ccccc4c3[n+]2CC)Sc2ccccc21
InChIInChI=1S/C29H27N2OS/c1-3-30-24-16-12-13-17-26(24)33-28(30)19-9-7-5-6-8-18-27-31(4-2)29-23-15-11-10-14-22(23)20-21-25(29)32-27/h5-21H,3-4H2,1-2H3/q+1
InChIKeyXRMKXBFLIXEQKA-UHFFFAOYSA-N
MW451.62 g/mol
LogP7.49
Rot. Bonds6

About 1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium

1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium (PubChem CID 14618177) has the molecular formula C29H27N2OS+ and a molecular weight of 451.62 g/mol. Its IUPAC name is 1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium.

Molecular Properties

Compound Name1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium
PubChem CID14618177
Molecular FormulaC29H27N2OS+
Molecular Weight451.62 g/mol
Exact Mass451.18
IUPAC Name1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium
SMILESCCN1/C(=C/C=C/C=C/C=C/c2oc3ccc4ccccc4c3[n+]2CC)Sc2ccccc21
InChIInChI=1S/C29H27N2OS/c1-3-30-24-16-12-13-17-26(24)33-28(30)19-9-7-5-6-8-18-27-31(4-2)29-23-15-11-10-14-22(23)20-21-25(29)32-27/h5-21H,3-4H2,1-2H3/q+1
InChIKeyXRMKXBFLIXEQKA-UHFFFAOYSA-N
XLogP7.49
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium?
The IUPAC name of 1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium (CID 14618177) is 1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium.
What is the SMILES notation for 1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium?
The canonical SMILES for 1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium is CCN1/C(=C/C=C/C=C/C=C/c2oc3ccc4ccccc4c3[n+]2CC)Sc2ccccc21.
What is the InChIKey of 1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium?
The InChIKey is XRMKXBFLIXEQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2OS/c1-3-30-24-16-12-13-17-26(24)33-28(30)19-9-7-5-6-8-18-27-31(4-2)29-23-15-11-10-14-22(23)20-21-25(29)32-27/h5-21H,3-4H2,1-2H3/q+1.
What are the key properties of 1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium?
1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium has a molecular weight of 451.62 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzo[e][1,3]benzoxazol-1-ium is sourced from PubChem (CID 14618177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).