1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride

C20H24Cl2N4O2 — CID 44889733

IUPAC1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride
SMILESCOc1cc(C[n+]2ccccc2N)c(OC)cc1C[n+]1ccccc1N.[Cl-].[Cl-]
InChIInChI=1S/C20H22N4O2.2ClH/c1-25-17-11-16(14-24-10-6-4-8-20(24)22)18(26-2)12-15(17)13-23-9-5-3-7-19(23)21;;/h3-12,21-22H,13-14H2,1-2H3;2*1H
InChIKeyLCAMJONGIGDZEV-UHFFFAOYSA-N
MW423.34 g/mol
LogP-4.45
Rot. Bonds6

About 1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride

1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride (PubChem CID 44889733) has the molecular formula C20H24Cl2N4O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride.

Molecular Properties

Compound Name1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride
PubChem CID44889733
Molecular FormulaC20H24Cl2N4O2
Molecular Weight423.34 g/mol
Exact Mass422.13
IUPAC Name1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride
SMILESCOc1cc(C[n+]2ccccc2N)c(OC)cc1C[n+]1ccccc1N.[Cl-].[Cl-]
InChIInChI=1S/C20H22N4O2.2ClH/c1-25-17-11-16(14-24-10-6-4-8-20(24)22)18(26-2)12-15(17)13-23-9-5-3-7-19(23)21;;/h3-12,21-22H,13-14H2,1-2H3;2*1H
InChIKeyLCAMJONGIGDZEV-UHFFFAOYSA-N
XLogP-4.45
TPSA78.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 5-4.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride?
The IUPAC name of 1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride (CID 44889733) is 1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride.
What is the SMILES notation for 1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride?
The canonical SMILES for 1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride is COc1cc(C[n+]2ccccc2N)c(OC)cc1C[n+]1ccccc1N.[Cl-].[Cl-].
What is the InChIKey of 1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride?
The InChIKey is LCAMJONGIGDZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.2ClH/c1-25-17-11-16(14-24-10-6-4-8-20(24)22)18(26-2)12-15(17)13-23-9-5-3-7-19(23)21;;/h3-12,21-22H,13-14H2,1-2H3;2*1H.
What are the key properties of 1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride?
1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride has a molecular weight of 423.34 g/mol, XLogP of -4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-aminopyridin-1-ium-1-yl)methyl]-2,5-dimethoxyphenyl]methyl]pyridin-1-ium-2-amine dichloride is sourced from PubChem (CID 44889733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).