1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium

C20H20ClN2O2S+ — CID 8748214

IUPAC1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium
SMILESCSc1ccc2cc(C[NH+](C)Cc3ccc4c(c3)OCO4)c(Cl)nc2c1
InChIInChI=1S/C20H19ClN2O2S/c1-23(10-13-3-6-18-19(7-13)25-12-24-18)11-15-8-14-4-5-16(26-2)9-17(14)22-20(15)21/h3-9H,10-12H2,1-2H3/p+1
InChIKeyPCOLEFAJXZPMSO-UHFFFAOYSA-O
MW387.91 g/mol
LogP3.55
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium

1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium (PubChem CID 8748214) has the molecular formula C20H20ClN2O2S+ and a molecular weight of 387.91 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium
PubChem CID8748214
Molecular FormulaC20H20ClN2O2S+
Molecular Weight387.91 g/mol
Exact Mass387.09
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium
SMILESCSc1ccc2cc(C[NH+](C)Cc3ccc4c(c3)OCO4)c(Cl)nc2c1
InChIInChI=1S/C20H19ClN2O2S/c1-23(10-13-3-6-18-19(7-13)25-12-24-18)11-15-8-14-4-5-16(26-2)9-17(14)22-20(15)21/h3-9H,10-12H2,1-2H3/p+1
InChIKeyPCOLEFAJXZPMSO-UHFFFAOYSA-O
XLogP3.55
TPSA35.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053715
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9347442
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-7-fluoroquinoline-3-carboxamide
CID 110299120
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8710110
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide
CID 28953692
trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7433160
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
1,3-benzodioxol-5-ylmethyl-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8745956
N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 26341794
6,7-dichloro-[1,3]dioxolo[4,5-g]quinoxaline
CID 133062918

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium (CID 8748214) is 1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium is CSc1ccc2cc(C[NH+](C)Cc3ccc4c(c3)OCO4)c(Cl)nc2c1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium?
The InChIKey is PCOLEFAJXZPMSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClN2O2S/c1-23(10-13-3-6-18-19(7-13)25-12-24-18)11-15-8-14-4-5-16(26-2)9-17(14)22-20(15)21/h3-9H,10-12H2,1-2H3/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium?
1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium has a molecular weight of 387.91 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-methylazanium is sourced from PubChem (CID 8748214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).