dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride

C20H24ClN — CID 15370

IUPACdimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride
SMILESC[NH+](C)CCCC1c2ccccc2C=Cc2ccccc21.[Cl-]
InChIInChI=1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-11,13-14,20H,7,12,15H2,1-2H3;1H
InChIKeyVBKNNJQOMLOXQL-UHFFFAOYSA-N
MW313.87 g/mol
LogP0.23
Rot. Bonds4

About dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride

dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride (PubChem CID 15370) has the molecular formula C20H24ClN and a molecular weight of 313.87 g/mol. Its IUPAC name is dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride
PubChem CID15370
Molecular FormulaC20H24ClN
Molecular Weight313.87 g/mol
Exact Mass313.16
IUPAC Namedimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride
SMILESC[NH+](C)CCCC1c2ccccc2C=Cc2ccccc21.[Cl-]
InChIInChI=1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-11,13-14,20H,7,12,15H2,1-2H3;1H
InChIKeyVBKNNJQOMLOXQL-UHFFFAOYSA-N
XLogP0.23
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride?
The IUPAC name of dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride (CID 15370) is dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride.
What is the SMILES notation for dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride?
The canonical SMILES for dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride is C[NH+](C)CCCC1c2ccccc2C=Cc2ccccc21.[Cl-].
What is the InChIKey of dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride?
The InChIKey is VBKNNJQOMLOXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-11,13-14,20H,7,12,15H2,1-2H3;1H.
What are the key properties of dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride?
dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride has a molecular weight of 313.87 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride is sourced from PubChem (CID 15370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).