3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium

C23H29N2O2+ — CID 136635271

IUPAC3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium
SMILESCCN1/C(=C/C=C/C=C/c2oc3ccccc3[n+]2CC)OC2CCCCC21
InChIInChI=1S/C23H29N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-8,10,12,14,16-17,19,21H,3-4,9,11,13,15H2,1-2H3/q+1
InChIKeyRSQYLUZOXSROIK-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.81
Rot. Bonds5

About 3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium

3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium (PubChem CID 136635271) has the molecular formula C23H29N2O2+ and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium
PubChem CID136635271
Molecular FormulaC23H29N2O2+
Molecular Weight365.50 g/mol
Exact Mass365.22
IUPAC Name3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium
SMILESCCN1/C(=C/C=C/C=C/c2oc3ccccc3[n+]2CC)OC2CCCCC21
InChIInChI=1S/C23H29N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-8,10,12,14,16-17,19,21H,3-4,9,11,13,15H2,1-2H3/q+1
InChIKeyRSQYLUZOXSROIK-UHFFFAOYSA-N
XLogP4.81
TPSA29.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.81
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 3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium?
The IUPAC name of 3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium (CID 136635271) is 3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium?
The canonical SMILES for 3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium is CCN1/C(=C/C=C/C=C/c2oc3ccccc3[n+]2CC)OC2CCCCC21.
What is the InChIKey of 3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium?
The InChIKey is RSQYLUZOXSROIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-8,10,12,14,16-17,19,21H,3-4,9,11,13,15H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium?
3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium has a molecular weight of 365.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium is sourced from PubChem (CID 136635271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).