[6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone

C25H31N3O3+2 — CID 2138115

IUPAC[6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone
SMILESCOc1cc2[nH+]cc(C(=O)c3ccc(C)c(C)c3)c(N3CC[NH+](C)CC3)c2cc1OC
InChIInChI=1S/C25H29N3O3/c1-16-6-7-18(12-17(16)2)25(29)20-15-26-21-14-23(31-5)22(30-4)13-19(21)24(20)28-10-8-27(3)9-11-28/h6-7,12-15H,8-11H2,1-5H3/p+2
InChIKeyONTDZDWWQZDGPS-UHFFFAOYSA-P
MW421.54 g/mol
LogP1.85
Rot. Bonds5

About [6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone

[6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone (PubChem CID 2138115) has the molecular formula C25H31N3O3+2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone
PubChem CID2138115
Molecular FormulaC25H31N3O3+2
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name[6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone
SMILESCOc1cc2[nH+]cc(C(=O)c3ccc(C)c(C)c3)c(N3CC[NH+](C)CC3)c2cc1OC
InChIInChI=1S/C25H29N3O3/c1-16-6-7-18(12-17(16)2)25(29)20-15-26-21-14-23(31-5)22(30-4)13-19(21)24(20)28-10-8-27(3)9-11-28/h6-7,12-15H,8-11H2,1-5H3/p+2
InChIKeyONTDZDWWQZDGPS-UHFFFAOYSA-P
XLogP1.85
TPSA57.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone (CID 2138115) is [6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone is COc1cc2[nH+]cc(C(=O)c3ccc(C)c(C)c3)c(N3CC[NH+](C)CC3)c2cc1OC.
What is the InChIKey of [6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone?
The InChIKey is ONTDZDWWQZDGPS-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H29N3O3/c1-16-6-7-18(12-17(16)2)25(29)20-15-26-21-14-23(31-5)22(30-4)13-19(21)24(20)28-10-8-27(3)9-11-28/h6-7,12-15H,8-11H2,1-5H3/p+2.
What are the key properties of [6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone?
[6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone has a molecular weight of 421.54 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 2138115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).