N-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride

C21H23ClN2O — CID 44659073

IUPACN-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride
SMILESCCOc1ccc(Nc2c3c([nH+]c4ccc(C)cc24)CCC3)cc1.[Cl-]
InChIInChI=1S/C21H22N2O.ClH/c1-3-24-16-10-8-15(9-11-16)22-21-17-5-4-6-19(17)23-20-12-7-14(2)13-18(20)21;/h7-13H,3-6H2,1-2H3,(H,22,23);1H
InChIKeyXAXXFHQYYXTOKL-UHFFFAOYSA-N
MW354.88 g/mol
LogP1.60
Rot. Bonds4

About N-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride

N-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride (PubChem CID 44659073) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride
PubChem CID44659073
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC NameN-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride
SMILESCCOc1ccc(Nc2c3c([nH+]c4ccc(C)cc24)CCC3)cc1.[Cl-]
InChIInChI=1S/C21H22N2O.ClH/c1-3-24-16-10-8-15(9-11-16)22-21-17-5-4-6-19(17)23-20-12-7-14(2)13-18(20)21;/h7-13H,3-6H2,1-2H3,(H,22,23);1H
InChIKeyXAXXFHQYYXTOKL-UHFFFAOYSA-N
XLogP1.60
TPSA35.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride?
The IUPAC name of N-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride (CID 44659073) is N-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride.
What is the SMILES notation for N-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride?
The canonical SMILES for N-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride is CCOc1ccc(Nc2c3c([nH+]c4ccc(C)cc24)CCC3)cc1.[Cl-].
What is the InChIKey of N-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride?
The InChIKey is XAXXFHQYYXTOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O.ClH/c1-3-24-16-10-8-15(9-11-16)22-21-17-5-4-6-19(17)23-20-12-7-14(2)13-18(20)21;/h7-13H,3-6H2,1-2H3,(H,22,23);1H.
What are the key properties of N-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride?
N-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride has a molecular weight of 354.88 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine chloride is sourced from PubChem (CID 44659073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).