[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium

C23H25N2O+ — CID 144980116

IUPAC[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium
SMILESC=C/C=C(\C=C/C)Oc1ccc([NH2+]/C=C\C(=C/C)c2ccncc2)cc1
InChIInChI=1S/C23H24N2O/c1-4-7-22(8-5-2)26-23-11-9-21(10-12-23)25-18-15-19(6-3)20-13-16-24-17-14-20/h4-18,25H,1H2,2-3H3/p+1/b8-5-,18-15-,19-6+,22-7+
InChIKeyFXNGHTNMRVPCFQ-LAZIASSGSA-O
MW345.47 g/mol
LogP4.92
Rot. Bonds8

About [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium

[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium (PubChem CID 144980116) has the molecular formula C23H25N2O+ and a molecular weight of 345.47 g/mol. Its IUPAC name is [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium.

Molecular Properties

Compound Name[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium
PubChem CID144980116
Molecular FormulaC23H25N2O+
Molecular Weight345.47 g/mol
Exact Mass345.20
IUPAC Name[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium
SMILESC=C/C=C(\C=C/C)Oc1ccc([NH2+]/C=C\C(=C/C)c2ccncc2)cc1
InChIInChI=1S/C23H24N2O/c1-4-7-22(8-5-2)26-23-11-9-21(10-12-23)25-18-15-19(6-3)20-13-16-24-17-14-20/h4-18,25H,1H2,2-3H3/p+1/b8-5-,18-15-,19-6+,22-7+
InChIKeyFXNGHTNMRVPCFQ-LAZIASSGSA-O
XLogP4.92
TPSA38.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium?
The IUPAC name of [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium (CID 144980116) is [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium.
What is the SMILES notation for [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium?
The canonical SMILES for [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium is C=C/C=C(\C=C/C)Oc1ccc([NH2+]/C=C\C(=C/C)c2ccncc2)cc1.
What is the InChIKey of [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium?
The InChIKey is FXNGHTNMRVPCFQ-LAZIASSGSA-O. The full InChI is InChI=1S/C23H24N2O/c1-4-7-22(8-5-2)26-23-11-9-21(10-12-23)25-18-15-19(6-3)20-13-16-24-17-14-20/h4-18,25H,1H2,2-3H3/p+1/b8-5-,18-15-,19-6+,22-7+.
What are the key properties of [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium?
[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium has a molecular weight of 345.47 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-[(1Z,3E)-3-pyridin-4-ylpenta-1,3-dienyl]azanium is sourced from PubChem (CID 144980116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).