2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol

C18H19N2O+ — CID 123171046

IUPAC2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol
SMILESC[n+]1cccc(C=CC(C=CC2=CCN=CC=C2)=CO)c1
InChIInChI=1S/C18H18N2O/c1-20-13-3-5-17(14-20)7-9-18(15-21)8-6-16-4-2-11-19-12-10-16/h2-11,13-15H,12H2,1H3/p+1
InChIKeyHANAFBHIYMQXJD-UHFFFAOYSA-O
MW279.36 g/mol
LogP3.09
Rot. Bonds4

About 2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol

2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol (PubChem CID 123171046) has the molecular formula C18H19N2O+ and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol.

Molecular Properties

Compound Name2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol
PubChem CID123171046
Molecular FormulaC18H19N2O+
Molecular Weight279.36 g/mol
Exact Mass279.15
IUPAC Name2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol
SMILESC[n+]1cccc(C=CC(C=CC2=CCN=CC=C2)=CO)c1
InChIInChI=1S/C18H18N2O/c1-20-13-3-5-17(14-20)7-9-18(15-21)8-6-16-4-2-11-19-12-10-16/h2-11,13-15H,12H2,1H3/p+1
InChIKeyHANAFBHIYMQXJD-UHFFFAOYSA-O
XLogP3.09
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol?
The IUPAC name of 2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol (CID 123171046) is 2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol.
What is the SMILES notation for 2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol?
The canonical SMILES for 2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol is C[n+]1cccc(C=CC(C=CC2=CCN=CC=C2)=CO)c1.
What is the InChIKey of 2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol?
The InChIKey is HANAFBHIYMQXJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O/c1-20-13-3-5-17(14-20)7-9-18(15-21)8-6-16-4-2-11-19-12-10-16/h2-11,13-15H,12H2,1H3/p+1.
What are the key properties of 2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol?
2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol has a molecular weight of 279.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol is sourced from PubChem (CID 123171046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).