bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride

C28H40Cl4N8 — CID 139054012

IUPACbis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride
SMILESCCCc1nc(N)c(C[n+]2ccccc2C)c[nH+]1.CCCc1nc(N)c(C[n+]2ccccc2C)c[nH+]1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C14H19N4.4ClH/c2*1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;;;;/h2*4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);4*1H/q2*+1;;;;/p-2
InChIKeyMMTBIKATMOSESN-UHFFFAOYSA-L
MW630.50 g/mol
LogP-9.83
Rot. Bonds8

About bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride

bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride (PubChem CID 139054012) has the molecular formula C28H40Cl4N8 and a molecular weight of 630.50 g/mol. Its IUPAC name is bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride.

Molecular Properties

Compound Namebis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride
PubChem CID139054012
Molecular FormulaC28H40Cl4N8
Molecular Weight630.50 g/mol
Exact Mass628.21
IUPAC Namebis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride
SMILESCCCc1nc(N)c(C[n+]2ccccc2C)c[nH+]1.CCCc1nc(N)c(C[n+]2ccccc2C)c[nH+]1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C14H19N4.4ClH/c2*1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;;;;/h2*4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);4*1H/q2*+1;;;;/p-2
InChIKeyMMTBIKATMOSESN-UHFFFAOYSA-L
XLogP-9.83
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.50
LogP ≤ 5-9.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride?
The IUPAC name of bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride (CID 139054012) is bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride.
What is the SMILES notation for bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride?
The canonical SMILES for bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride is CCCc1nc(N)c(C[n+]2ccccc2C)c[nH+]1.CCCc1nc(N)c(C[n+]2ccccc2C)c[nH+]1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride?
The InChIKey is MMTBIKATMOSESN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H19N4.4ClH/c2*1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;;;;/h2*4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);4*1H/q2*+1;;;;/p-2.
What are the key properties of bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride?
bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride has a molecular weight of 630.50 g/mol, XLogP of -9.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride is sourced from PubChem (CID 139054012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).