3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride

C19H27Cl3N2S — CID 29291

IUPAC3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride
SMILESC[NH+](C)CCCSc1c2c([nH+]c3ccc(Cl)cc13)CCCCC2.[Cl-].[Cl-]
InChIInChI=1S/C19H25ClN2S.2ClH/c1-22(2)11-6-12-23-19-15-7-4-3-5-8-17(15)21-18-10-9-14(20)13-16(18)19;;/h9-10,13H,3-8,11-12H2,1-2H3;2*1H
InChIKeyFNYNHBCVAUXHSO-UHFFFAOYSA-N
MW421.87 g/mol
LogP-2.79
Rot. Bonds5

About 3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride

3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride (PubChem CID 29291) has the molecular formula C19H27Cl3N2S and a molecular weight of 421.87 g/mol. Its IUPAC name is 3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride.

Molecular Properties

Compound Name3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride
PubChem CID29291
Molecular FormulaC19H27Cl3N2S
Molecular Weight421.87 g/mol
Exact Mass420.10
IUPAC Name3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride
SMILESC[NH+](C)CCCSc1c2c([nH+]c3ccc(Cl)cc13)CCCCC2.[Cl-].[Cl-]
InChIInChI=1S/C19H25ClN2S.2ClH/c1-22(2)11-6-12-23-19-15-7-4-3-5-8-17(15)21-18-10-9-14(20)13-16(18)19;;/h9-10,13H,3-8,11-12H2,1-2H3;2*1H
InChIKeyFNYNHBCVAUXHSO-UHFFFAOYSA-N
XLogP-2.79
TPSA18.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 5-2.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride?
The IUPAC name of 3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride (CID 29291) is 3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride.
What is the SMILES notation for 3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride?
The canonical SMILES for 3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride is C[NH+](C)CCCSc1c2c([nH+]c3ccc(Cl)cc13)CCCCC2.[Cl-].[Cl-].
What is the InChIKey of 3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride?
The InChIKey is FNYNHBCVAUXHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2S.2ClH/c1-22(2)11-6-12-23-19-15-7-4-3-5-8-17(15)21-18-10-9-14(20)13-16(18)19;;/h9-10,13H,3-8,11-12H2,1-2H3;2*1H.
What are the key properties of 3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride?
3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride has a molecular weight of 421.87 g/mol, XLogP of -2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-5-ium-11-yl)sulfanyl]propyl-dimethylazanium dichloride is sourced from PubChem (CID 29291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).