N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine

C19H21NO2S — CID 23693

IUPACN,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine
SMILESCN(C)CCS(=O)(=O)C1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-20(2)13-14-23(21,22)19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-12,19H,13-14H2,1-2H3
InChIKeyDCMRDTVQRGJUBV-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.24
Rot. Bonds4

About N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine

N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine (PubChem CID 23693) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine
PubChem CID23693
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC NameN,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine
SMILESCN(C)CCS(=O)(=O)C1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C19H21NO2S/c1-20(2)13-14-23(21,22)19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-12,19H,13-14H2,1-2H3
InChIKeyDCMRDTVQRGJUBV-UHFFFAOYSA-N
XLogP3.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine?
The IUPAC name of N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine (CID 23693) is N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine is CN(C)CCS(=O)(=O)C1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine?
The InChIKey is DCMRDTVQRGJUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-20(2)13-14-23(21,22)19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-12,19H,13-14H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine?
N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine has a molecular weight of 327.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)ethanamine is sourced from PubChem (CID 23693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).