2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline

C24H30ClN3O2+2 — CID 8719856

IUPAC2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](Cc3cc4ccccc4nc3Cl)CC2)cc1OC
InChIInChI=1S/C24H28ClN3O2/c1-17-12-22(29-2)23(30-3)14-19(17)15-27-8-10-28(11-9-27)16-20-13-18-6-4-5-7-21(18)26-24(20)25/h4-7,12-14H,8-11,15-16H2,1-3H3/p+2
InChIKeyLUCCHSJIVJZKFR-UHFFFAOYSA-P
MW427.98 g/mol
LogP1.70
Rot. Bonds6

About 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline

2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline (PubChem CID 8719856) has the molecular formula C24H30ClN3O2+2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline
PubChem CID8719856
Molecular FormulaC24H30ClN3O2+2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](Cc3cc4ccccc4nc3Cl)CC2)cc1OC
InChIInChI=1S/C24H28ClN3O2/c1-17-12-22(29-2)23(30-3)14-19(17)15-27-8-10-28(11-9-27)16-20-13-18-6-4-5-7-21(18)26-24(20)25/h4-7,12-14H,8-11,15-16H2,1-3H3/p+2
InChIKeyLUCCHSJIVJZKFR-UHFFFAOYSA-P
XLogP1.70
TPSA40.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline
CID 8719857
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135729597
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
CID 9284883
4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane
CID 161458403
2-[(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-1-ium-3-yl]-1,3-benzothiazole
CID 9388391
2-chloro-3-(2-methoxyethoxymethyl)quinoline
CID 54938690
(2R)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 8719677
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 8546254
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
CID 8829175
1-(2-chloroquinolin-3-yl)propan-2-one
CID 116985236
2-chloro-3-(2-methoxyphenyl)quinoline
CID 13200184
(2-chloroquinolin-3-yl)methanamine
CID 71748539

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline?
The IUPAC name of 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline (CID 8719856) is 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline.
What is the SMILES notation for 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline?
The canonical SMILES for 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline is COc1cc(C)c(C[NH+]2CC[NH+](Cc3cc4ccccc4nc3Cl)CC2)cc1OC.
What is the InChIKey of 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline?
The InChIKey is LUCCHSJIVJZKFR-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H28ClN3O2/c1-17-12-22(29-2)23(30-3)14-19(17)15-27-8-10-28(11-9-27)16-20-13-18-6-4-5-7-21(18)26-24(20)25/h4-7,12-14H,8-11,15-16H2,1-3H3/p+2.
What are the key properties of 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline?
2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline has a molecular weight of 427.98 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]quinoline is sourced from PubChem (CID 8719856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).