2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride

C20H29Cl3N2S — CID 29289

IUPAC2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride
SMILESCC[NH+](CC)CCSc1c2c([nH+]c3ccc(Cl)cc13)CCCCC2.[Cl-].[Cl-]
InChIInChI=1S/C20H27ClN2S.2ClH/c1-3-23(4-2)12-13-24-20-16-8-6-5-7-9-18(16)22-19-11-10-15(21)14-17(19)20;;/h10-11,14H,3-9,12-13H2,1-2H3;2*1H
InChIKeyMXUTWMFSUJKUTG-UHFFFAOYSA-N
MW435.89 g/mol
LogP-2.40
Rot. Bonds6

About 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride

2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride (PubChem CID 29289) has the molecular formula C20H29Cl3N2S and a molecular weight of 435.89 g/mol. Its IUPAC name is 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride.

Molecular Properties

Compound Name2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride
PubChem CID29289
Molecular FormulaC20H29Cl3N2S
Molecular Weight435.89 g/mol
Exact Mass434.11
IUPAC Name2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride
SMILESCC[NH+](CC)CCSc1c2c([nH+]c3ccc(Cl)cc13)CCCCC2.[Cl-].[Cl-]
InChIInChI=1S/C20H27ClN2S.2ClH/c1-3-23(4-2)12-13-24-20-16-8-6-5-7-9-18(16)22-19-11-10-15(21)14-17(19)20;;/h10-11,14H,3-9,12-13H2,1-2H3;2*1H
InChIKeyMXUTWMFSUJKUTG-UHFFFAOYSA-N
XLogP-2.40
TPSA18.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 5-2.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride?
The IUPAC name of 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride (CID 29289) is 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride.
What is the SMILES notation for 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride?
The canonical SMILES for 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride is CC[NH+](CC)CCSc1c2c([nH+]c3ccc(Cl)cc13)CCCCC2.[Cl-].[Cl-].
What is the InChIKey of 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride?
The InChIKey is MXUTWMFSUJKUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2S.2ClH/c1-3-23(4-2)12-13-24-20-16-8-6-5-7-9-18(16)22-19-11-10-15(21)14-17(19)20;;/h10-11,14H,3-9,12-13H2,1-2H3;2*1H.
What are the key properties of 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride?
2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride has a molecular weight of 435.89 g/mol, XLogP of -2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]ethyl-diethylazanium dichloride is sourced from PubChem (CID 29289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).