[1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride

C24H25Cl2N2O3P — CID 173064491

IUPAC[1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride
SMILESCl.O=P(O)(O)C1(Cc2cc(-c3ccncc3)cc[n+]2Cc2ccccc2)C=CC=CC1.[Cl-]
InChIInChI=1S/C24H23N2O3P.2ClH/c27-30(28,29)24(12-5-2-6-13-24)18-23-17-22(21-9-14-25-15-10-21)11-16-26(23)19-20-7-3-1-4-8-20;;/h1-12,14-17H,13,18-19H2,(H-,27,28,29);2*1H
InChIKeyOJRLFGDQWZDKER-UHFFFAOYSA-N
MW491.36 g/mol
LogP1.49
Rot. Bonds6

About [1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride

[1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride (PubChem CID 173064491) has the molecular formula C24H25Cl2N2O3P and a molecular weight of 491.36 g/mol. Its IUPAC name is [1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride.

Molecular Properties

Compound Name[1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride
PubChem CID173064491
Molecular FormulaC24H25Cl2N2O3P
Molecular Weight491.36 g/mol
Exact Mass490.10
IUPAC Name[1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride
SMILESCl.O=P(O)(O)C1(Cc2cc(-c3ccncc3)cc[n+]2Cc2ccccc2)C=CC=CC1.[Cl-]
InChIInChI=1S/C24H23N2O3P.2ClH/c27-30(28,29)24(12-5-2-6-13-24)18-23-17-22(21-9-14-25-15-10-21)11-16-26(23)19-20-7-3-1-4-8-20;;/h1-12,14-17H,13,18-19H2,(H-,27,28,29);2*1H
InChIKeyOJRLFGDQWZDKER-UHFFFAOYSA-N
XLogP1.49
TPSA74.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride?
The IUPAC name of [1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride (CID 173064491) is [1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride.
What is the SMILES notation for [1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride?
The canonical SMILES for [1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride is Cl.O=P(O)(O)C1(Cc2cc(-c3ccncc3)cc[n+]2Cc2ccccc2)C=CC=CC1.[Cl-].
What is the InChIKey of [1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride?
The InChIKey is OJRLFGDQWZDKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2O3P.2ClH/c27-30(28,29)24(12-5-2-6-13-24)18-23-17-22(21-9-14-25-15-10-21)11-16-26(23)19-20-7-3-1-4-8-20;;/h1-12,14-17H,13,18-19H2,(H-,27,28,29);2*1H.
What are the key properties of [1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride?
[1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride has a molecular weight of 491.36 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride is sourced from PubChem (CID 173064491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).