dimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride

C21H26ClN — CID 6434981

IUPACdimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride
SMILESC[NH+](C)CC/C=C1/C=C\C2=C(CCC=C2)Cc2ccccc21.[Cl-]
InChIInChI=1S/C21H25N.ClH/c1-22(2)15-7-11-18-14-13-17-8-3-4-9-19(17)16-20-10-5-6-12-21(18)20;/h3,5-6,8,10-14H,4,7,9,15-16H2,1-2H3;1H/b14-13-,18-11-;
InChIKeyRJHQXSAONNSCCJ-WYBRDEOYSA-N
MW327.90 g/mol
LogP0.37
Rot. Bonds3

About dimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride

dimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride (PubChem CID 6434981) has the molecular formula C21H26ClN and a molecular weight of 327.90 g/mol. Its IUPAC name is dimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride
PubChem CID6434981
Molecular FormulaC21H26ClN
Molecular Weight327.90 g/mol
Exact Mass327.18
IUPAC Namedimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride
SMILESC[NH+](C)CC/C=C1/C=C\C2=C(CCC=C2)Cc2ccccc21.[Cl-]
InChIInChI=1S/C21H25N.ClH/c1-22(2)15-7-11-18-14-13-17-8-3-4-9-19(17)16-20-10-5-6-12-21(18)20;/h3,5-6,8,10-14H,4,7,9,15-16H2,1-2H3;1H/b14-13-,18-11-;
InChIKeyRJHQXSAONNSCCJ-WYBRDEOYSA-N
XLogP0.37
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride?
The IUPAC name of dimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride (CID 6434981) is dimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride.
What is the SMILES notation for dimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride?
The canonical SMILES for dimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride is C[NH+](C)CC/C=C1/C=C\C2=C(CCC=C2)Cc2ccccc21.[Cl-].
What is the InChIKey of dimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride?
The InChIKey is RJHQXSAONNSCCJ-WYBRDEOYSA-N. The full InChI is InChI=1S/C21H25N.ClH/c1-22(2)15-7-11-18-14-13-17-8-3-4-9-19(17)16-20-10-5-6-12-21(18)20;/h3,5-6,8,10-14H,4,7,9,15-16H2,1-2H3;1H/b14-13-,18-11-;.
What are the key properties of dimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride?
dimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride has a molecular weight of 327.90 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3Z)-3-[(10Z)-9-tricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,10,13-hexaenylidene]propyl]azanium chloride is sourced from PubChem (CID 6434981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).