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

C21H25Cl2NO — CID 28376

IUPAC2-[(5-chloro-3-methyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride
SMILESCc1cc(Cl)cc2c1C1(OCC[NH+](C)C)CCC2c2ccccc21.[Cl-]
InChIInChI=1S/C21H24ClNO.ClH/c1-14-12-15(22)13-18-16-8-9-21(20(14)18,24-11-10-23(2)3)19-7-5-4-6-17(16)19;/h4-7,12-13,16H,8-11H2,1-3H3;1H
InChIKeyGKBNSSRPQHJMPS-UHFFFAOYSA-N
MW378.34 g/mol
LogP0.30
Rot. Bonds4

About 2-[(5-chloro-3-methyl-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-3-methyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride (PubChem CID 28376) has the molecular formula C21H25Cl2NO and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-[(5-chloro-3-methyl-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-3-methyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride
PubChem CID28376
Molecular FormulaC21H25Cl2NO
Molecular Weight378.34 g/mol
Exact Mass377.13
IUPAC Name2-[(5-chloro-3-methyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride
SMILESCc1cc(Cl)cc2c1C1(OCC[NH+](C)C)CCC2c2ccccc21.[Cl-]
InChIInChI=1S/C21H24ClNO.ClH/c1-14-12-15(22)13-18-16-8-9-21(20(14)18,24-11-10-23(2)3)19-7-5-4-6-17(16)19;/h4-7,12-13,16H,8-11H2,1-3H3;1H
InChIKeyGKBNSSRPQHJMPS-UHFFFAOYSA-N
XLogP0.30
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-methyl-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-3-methyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride (CID 28376) is 2-[(5-chloro-3-methyl-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-3-methyl-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-3-methyl-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)oxy]ethyl-dimethylazanium chloride is Cc1cc(Cl)cc2c1C1(OCC[NH+](C)C)CCC2c2ccccc21.[Cl-].
What is the InChIKey of 2-[(5-chloro-3-methyl-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 GKBNSSRPQHJMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO.ClH/c1-14-12-15(22)13-18-16-8-9-21(20(14)18,24-11-10-23(2)3)19-7-5-4-6-17(16)19;/h4-7,12-13,16H,8-11H2,1-3H3;1H.
What are the key properties of 2-[(5-chloro-3-methyl-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-3-methyl-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 378.34 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-methyl-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 28376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).