2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride

C20H23Cl2NO — CID 29257

IUPAC2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride
SMILESC[NH+](C)CCOC12CCC(c3ccccc31)c1cc(Cl)ccc12.[Cl-]
InChIInChI=1S/C20H22ClNO.ClH/c1-22(2)11-12-23-20-10-9-15(16-5-3-4-6-18(16)20)17-13-14(21)7-8-19(17)20;/h3-8,13,15H,9-12H2,1-2H3;1H
InChIKeyMPPLRALFZMSMFD-UHFFFAOYSA-N
MW364.32 g/mol
LogP-0.01
Rot. Bonds4

About 2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride

2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride (PubChem CID 29257) has the molecular formula C20H23Cl2NO and a molecular weight of 364.32 g/mol. Its IUPAC name is 2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride
PubChem CID29257
Molecular FormulaC20H23Cl2NO
Molecular Weight364.32 g/mol
Exact Mass363.12
IUPAC Name2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride
SMILESC[NH+](C)CCOC12CCC(c3ccccc31)c1cc(Cl)ccc12.[Cl-]
InChIInChI=1S/C20H22ClNO.ClH/c1-22(2)11-12-23-20-10-9-15(16-5-3-4-6-18(16)20)17-13-14(21)7-8-19(17)20;/h3-8,13,15H,9-12H2,1-2H3;1H
InChIKeyMPPLRALFZMSMFD-UHFFFAOYSA-N
XLogP-0.01
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride?
The IUPAC name of 2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride (CID 29257) is 2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride.
What is the SMILES notation for 2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride?
The canonical SMILES for 2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride is C[NH+](C)CCOC12CCC(c3ccccc31)c1cc(Cl)ccc12.[Cl-].
What is the InChIKey of 2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride?
The InChIKey is MPPLRALFZMSMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO.ClH/c1-22(2)11-12-23-20-10-9-15(16-5-3-4-6-18(16)20)17-13-14(21)7-8-19(17)20;/h3-8,13,15H,9-12H2,1-2H3;1H.
What are the key properties of 2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride?
2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride has a molecular weight of 364.32 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride is sourced from PubChem (CID 29257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).