N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride

C21H28ClN — CID 11954319

IUPACN,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride
SMILESCC(CC1c2ccccc2CCc2ccccc21)CN(C)C.Cl
InChIInChI=1S/C21H27N.ClH/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21;/h4-11,16,21H,12-15H2,1-3H3;1H
InChIKeyMCWAFEJHLHEFOD-UHFFFAOYSA-N
MW329.92 g/mol
LogP4.93
Rot. Bonds4

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

N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride (PubChem CID 11954319) has the molecular formula C21H28ClN and a molecular weight of 329.92 g/mol. Its IUPAC name is N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride
PubChem CID11954319
Molecular FormulaC21H28ClN
Molecular Weight329.92 g/mol
Exact Mass329.19
IUPAC NameN,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride
SMILESCC(CC1c2ccccc2CCc2ccccc21)CN(C)C.Cl
InChIInChI=1S/C21H27N.ClH/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21;/h4-11,16,21H,12-15H2,1-3H3;1H
InChIKeyMCWAFEJHLHEFOD-UHFFFAOYSA-N
XLogP4.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.92
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride?
The IUPAC name of N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride (CID 11954319) is N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride?
The canonical SMILES for N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride is CC(CC1c2ccccc2CCc2ccccc21)CN(C)C.Cl.
What is the InChIKey of N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride?
The InChIKey is MCWAFEJHLHEFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N.ClH/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21;/h4-11,16,21H,12-15H2,1-3H3;1H.
What are the key properties of N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride?
N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride has a molecular weight of 329.92 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 11954319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).