1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate

C23H24Cl2N2O9 — CID 45148569

IUPAC1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate
SMILESCc1cc[n+](CC(O)C[n+]2ccc(C)c3ccccc32)c2ccccc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H24N2O.2ClHO4/c1-17-11-13-24(22-9-5-3-7-20(17)22)15-19(26)16-25-14-12-18(2)21-8-4-6-10-23(21)25;2*2-1(3,4)5/h3-14,19,26H,15-16H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyGEXNXSPQVRHPHP-UHFFFAOYSA-L
MW543.36 g/mol
LogP-6.27
Rot. Bonds4

About 1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate

1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate (PubChem CID 45148569) has the molecular formula C23H24Cl2N2O9 and a molecular weight of 543.36 g/mol. Its IUPAC name is 1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate.

Molecular Properties

Compound Name1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate
PubChem CID45148569
Molecular FormulaC23H24Cl2N2O9
Molecular Weight543.36 g/mol
Exact Mass542.09
IUPAC Name1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate
SMILESCc1cc[n+](CC(O)C[n+]2ccc(C)c3ccccc32)c2ccccc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H24N2O.2ClHO4/c1-17-11-13-24(22-9-5-3-7-20(17)22)15-19(26)16-25-14-12-18(2)21-8-4-6-10-23(21)25;2*2-1(3,4)5/h3-14,19,26H,15-16H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyGEXNXSPQVRHPHP-UHFFFAOYSA-L
XLogP-6.27
TPSA212.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.36
LogP ≤ 5-6.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Cryptocyanin
CID 5351156
1-methyl-4-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]quinolinium
CID 16188599
Quinoline, 4-(4-morpholinyl)-2-(2-pyridinyl)-
CID 453059
(2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline
CID 10004133
(2Z)-1-methyl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline
CID 10389234
1,1''-(Hexane-1,6-diyl)diquinolinium iodide
CID 11180907
4-[2-[(3E)-3-(quinolin-4-ylmethylidene)inden-1-yl]ethyl]morpholine
CID 72950875
1-[[1-[1-(4-Propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-yl]methyl]piperidin-4-ol
CID 134578506
Qiemztyffiserp-uhfffaoysa-
CID 10508981
Cryptocyanine iodide
CID 94298
Quinoline, sulfate (2:1)
CID 85842256
1-ethyl-4-((1-ethyl-4(1H)-quinolylidene)methyl)quinolinium iodide
CID 11947729

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate?
The IUPAC name of 1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate (CID 45148569) is 1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate.
What is the SMILES notation for 1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate?
The canonical SMILES for 1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate is Cc1cc[n+](CC(O)C[n+]2ccc(C)c3ccccc32)c2ccccc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate?
The InChIKey is GEXNXSPQVRHPHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H24N2O.2ClHO4/c1-17-11-13-24(22-9-5-3-7-20(17)22)15-19(26)16-25-14-12-18(2)21-8-4-6-10-23(21)25;2*2-1(3,4)5/h3-14,19,26H,15-16H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of 1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate?
1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate has a molecular weight of 543.36 g/mol, XLogP of -6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate is sourced from PubChem (CID 45148569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).