bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride

C32H35Cl2N8+ — CID 126467891

IUPACbis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride
SMILESCc1ncc(C[n+]2ccc(C)c3ccccc32)c(N)n1.Cc1ncc(C[n+]2ccc(C)c3ccccc32)c(N)n1.Cl.[Cl-]
InChIInChI=1S/2C16H17N4.2ClH/c2*1-11-7-8-20(15-6-4-3-5-14(11)15)10-13-9-18-12(2)19-16(13)17;;/h2*3-9H,10H2,1-2H3,(H2,17,18,19);2*1H/q2*+1;;/p-1
InChIKeyPJUMHIDBLFFHCN-UHFFFAOYSA-M
MW602.59 g/mol
LogP1.76
Rot. Bonds4

About bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride

bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride (PubChem CID 126467891) has the molecular formula C32H35Cl2N8+ and a molecular weight of 602.59 g/mol. Its IUPAC name is bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride.

Molecular Properties

Compound Namebis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride
PubChem CID126467891
Molecular FormulaC32H35Cl2N8+
Molecular Weight602.59 g/mol
Exact Mass601.24
IUPAC Namebis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride
SMILESCc1ncc(C[n+]2ccc(C)c3ccccc32)c(N)n1.Cc1ncc(C[n+]2ccc(C)c3ccccc32)c(N)n1.Cl.[Cl-]
InChIInChI=1S/2C16H17N4.2ClH/c2*1-11-7-8-20(15-6-4-3-5-14(11)15)10-13-9-18-12(2)19-16(13)17;;/h2*3-9H,10H2,1-2H3,(H2,17,18,19);2*1H/q2*+1;;/p-1
InChIKeyPJUMHIDBLFFHCN-UHFFFAOYSA-M
XLogP1.76
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.59
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride?
The IUPAC name of bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride (CID 126467891) is bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride.
What is the SMILES notation for bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride?
The canonical SMILES for bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride is Cc1ncc(C[n+]2ccc(C)c3ccccc32)c(N)n1.Cc1ncc(C[n+]2ccc(C)c3ccccc32)c(N)n1.Cl.[Cl-].
What is the InChIKey of bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride?
The InChIKey is PJUMHIDBLFFHCN-UHFFFAOYSA-M. The full InChI is InChI=1S/2C16H17N4.2ClH/c2*1-11-7-8-20(15-6-4-3-5-14(11)15)10-13-9-18-12(2)19-16(13)17;;/h2*3-9H,10H2,1-2H3,(H2,17,18,19);2*1H/q2*+1;;/p-1.
What are the key properties of bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride?
bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride has a molecular weight of 602.59 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-5-[(4-methylquinolin-1-ium-1-yl)methyl]pyrimidin-4-amine);chloride;hydrochloride is sourced from PubChem (CID 126467891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).