6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile

C16H20N4+2 — CID 7107659

IUPAC6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile
SMILESCc1ccc2[nH+]c(N3CC[NH+](C)CC3)c(C#N)cc2c1
InChIInChI=1S/C16H18N4/c1-12-3-4-15-13(9-12)10-14(11-17)16(18-15)20-7-5-19(2)6-8-20/h3-4,9-10H,5-8H2,1-2H3/p+2
InChIKeyFDLYLYRMFNHKGB-UHFFFAOYSA-P
MW268.36 g/mol
LogP0.17
Rot. Bonds1

About 6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile

6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile (PubChem CID 7107659) has the molecular formula C16H20N4+2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile
PubChem CID7107659
Molecular FormulaC16H20N4+2
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile
SMILESCc1ccc2[nH+]c(N3CC[NH+](C)CC3)c(C#N)cc2c1
InChIInChI=1S/C16H18N4/c1-12-3-4-15-13(9-12)10-14(11-17)16(18-15)20-7-5-19(2)6-8-20/h3-4,9-10H,5-8H2,1-2H3/p+2
InChIKeyFDLYLYRMFNHKGB-UHFFFAOYSA-P
XLogP0.17
TPSA45.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile?
The IUPAC name of 6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile (CID 7107659) is 6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile?
The canonical SMILES for 6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile is Cc1ccc2[nH+]c(N3CC[NH+](C)CC3)c(C#N)cc2c1.
What is the InChIKey of 6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile?
The InChIKey is FDLYLYRMFNHKGB-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H18N4/c1-12-3-4-15-13(9-12)10-14(11-17)16(18-15)20-7-5-19(2)6-8-20/h3-4,9-10H,5-8H2,1-2H3/p+2.
What are the key properties of 6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile?
6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-carbonitrile is sourced from PubChem (CID 7107659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).