2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine

C20H22ClNO — CID 29256

IUPAC2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC12CCC(c3ccccc31)c1c(Cl)cccc12
InChIInChI=1S/C20H22ClNO/c1-22(2)12-13-23-20-11-10-15(14-6-3-4-7-16(14)20)19-17(20)8-5-9-18(19)21/h3-9,15H,10-13H2,1-2H3
InChIKeyGYQJQYIVUVVFFP-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.40
Rot. Bonds4

About 2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine

2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine (PubChem CID 29256) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is 2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine
PubChem CID29256
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC12CCC(c3ccccc31)c1c(Cl)cccc12
InChIInChI=1S/C20H22ClNO/c1-22(2)12-13-23-20-11-10-15(14-6-3-4-7-16(14)20)19-17(20)8-5-9-18(19)21/h3-9,15H,10-13H2,1-2H3
InChIKeyGYQJQYIVUVVFFP-UHFFFAOYSA-N
XLogP4.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine (CID 29256) is 2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine is CN(C)CCOC12CCC(c3ccccc31)c1c(Cl)cccc12.
What is the InChIKey of 2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine?
The InChIKey is GYQJQYIVUVVFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO/c1-22(2)12-13-23-20-11-10-15(14-6-3-4-7-16(14)20)19-17(20)8-5-9-18(19)21/h3-9,15H,10-13H2,1-2H3.
What are the key properties of 2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine?
2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine has a molecular weight of 327.86 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 29256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).