1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide

C17H18INO — CID 11291899

IUPAC1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide
SMILESC=C=CC(c1ccccc1)C(OC)[n+]1ccccc1.[I-]
InChIInChI=1S/C17H18NO.HI/c1-3-10-16(15-11-6-4-7-12-15)17(19-2)18-13-8-5-9-14-18;/h4-14,16-17H,1H2,2H3;1H/q+1;/p-1
InChIKeyUFLGSYJMCNVJOE-UHFFFAOYSA-M
MW379.24 g/mol
LogP0.25
Rot. Bonds5

About 1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide

1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide (PubChem CID 11291899) has the molecular formula C17H18INO and a molecular weight of 379.24 g/mol. Its IUPAC name is 1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide.

Molecular Properties

Compound Name1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide
PubChem CID11291899
Molecular FormulaC17H18INO
Molecular Weight379.24 g/mol
Exact Mass379.04
IUPAC Name1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide
SMILESC=C=CC(c1ccccc1)C(OC)[n+]1ccccc1.[I-]
InChIInChI=1S/C17H18NO.HI/c1-3-10-16(15-11-6-4-7-12-15)17(19-2)18-13-8-5-9-14-18;/h4-14,16-17H,1H2,2H3;1H/q+1;/p-1
InChIKeyUFLGSYJMCNVJOE-UHFFFAOYSA-M
XLogP0.25
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-phenylbuta-2,3-dien-1-amine
CID 55284760
(3R)-3-[2-(dimethoxymethyl)phenyl]-3-phenylpropan-1-amine
CID 102109618
1-(1-phenylprop-2-enyl)pyridin-1-ium chloride
CID 23290371
N-[(4-methoxyphenyl)methyl]-1-phenylbuta-2,3-dien-1-amine
CID 24939019
1-prop-2-ynoxybuta-2,3-dienylbenzene
CID 11217642
1-(1-phenylethyl)pyridin-1-ium bromide
CID 70404248
N-(2-methoxy-2-phenylethyl)-N-propylpropan-1-amine
CID 3057528
2-[methoxy(phenyl)methyl]pyridin-1-ium-1-carbonitrile
CID 23154150
1-ethenyl-2-[methoxy(phenyl)methyl]benzene
CID 174513037
1-(1-methoxy-2,2-dimethylpropoxy)-4-(2-methylhexa-4,5-dien-3-yl)benzene
CID 144561096
benzene;[(1R)-1,2-dimethoxyethyl]benzene
CID 178156280
1-methoxyprop-2-enylbenzene
CID 11029990

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide?
The IUPAC name of 1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide (CID 11291899) is 1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide.
What is the SMILES notation for 1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide?
The canonical SMILES for 1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide is C=C=CC(c1ccccc1)C(OC)[n+]1ccccc1.[I-].
What is the InChIKey of 1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide?
The InChIKey is UFLGSYJMCNVJOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18NO.HI/c1-3-10-16(15-11-6-4-7-12-15)17(19-2)18-13-8-5-9-14-18;/h4-14,16-17H,1H2,2H3;1H/q+1;/p-1.
What are the key properties of 1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide?
1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide has a molecular weight of 379.24 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2-phenylpenta-3,4-dienyl)pyridin-1-ium iodide is sourced from PubChem (CID 11291899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).