bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride

C40H43ClN2 — CID 69259794

IUPACbis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride
SMILESCN(C)CCC=C1c2ccccc2C=Cc2ccccc21.CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl
InChIInChI=1S/2C20H21N.ClH/c2*1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h2*3-6,8-14H,7,15H2,1-2H3;1H
InChIKeyUNLMWLYFDDAXFB-UHFFFAOYSA-N
MW587.25 g/mol
LogP9.53
Rot. Bonds6

About bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride

bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride (PubChem CID 69259794) has the molecular formula C40H43ClN2 and a molecular weight of 587.25 g/mol. Its IUPAC name is bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride.

Molecular Properties

Compound Namebis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride
PubChem CID69259794
Molecular FormulaC40H43ClN2
Molecular Weight587.25 g/mol
Exact Mass586.31
IUPAC Namebis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride
SMILESCN(C)CCC=C1c2ccccc2C=Cc2ccccc21.CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl
InChIInChI=1S/2C20H21N.ClH/c2*1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h2*3-6,8-14H,7,15H2,1-2H3;1H
InChIKeyUNLMWLYFDDAXFB-UHFFFAOYSA-N
XLogP9.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.25
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride?
The IUPAC name of bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride (CID 69259794) is bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride.
What is the SMILES notation for bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride?
The canonical SMILES for bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride is CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl.
What is the InChIKey of bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride?
The InChIKey is UNLMWLYFDDAXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21N.ClH/c2*1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h2*3-6,8-14H,7,15H2,1-2H3;1H.
What are the key properties of bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride?
bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride has a molecular weight of 587.25 g/mol, XLogP of 9.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride is sourced from PubChem (CID 69259794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).