2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine

C18H23ClN2S — CID 29288

IUPAC2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSc1c2c(nc3ccc(Cl)cc13)CCCCC2
InChIInChI=1S/C18H23ClN2S/c1-21(2)10-11-22-18-14-6-4-3-5-7-16(14)20-17-9-8-13(19)12-15(17)18/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyUAQGTCWZAVCRFX-UHFFFAOYSA-N
MW334.92 g/mol
LogP4.81
Rot. Bonds4

About 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine

2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine (PubChem CID 29288) has the molecular formula C18H23ClN2S and a molecular weight of 334.92 g/mol. Its IUPAC name is 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine
PubChem CID29288
Molecular FormulaC18H23ClN2S
Molecular Weight334.92 g/mol
Exact Mass334.13
IUPAC Name2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSc1c2c(nc3ccc(Cl)cc13)CCCCC2
InChIInChI=1S/C18H23ClN2S/c1-21(2)10-11-22-18-14-6-4-3-5-7-16(14)20-17-9-8-13(19)12-15(17)18/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyUAQGTCWZAVCRFX-UHFFFAOYSA-N
XLogP4.81
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.92
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-11-yl)sulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine (CID 29288) is 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine is CN(C)CCSc1c2c(nc3ccc(Cl)cc13)CCCCC2.
What is the InChIKey of 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine?
The InChIKey is UAQGTCWZAVCRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2S/c1-21(2)10-11-22-18-14-6-4-3-5-7-16(14)20-17-9-8-13(19)12-15(17)18/h8-9,12H,3-7,10-11H2,1-2H3.
What are the key properties of 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine?
2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine has a molecular weight of 334.92 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)sulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 29288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).