N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid

C23H27NO6S — CID 21412097

IUPACN,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid
SMILESCN(C)CCCC1c2ccccc2C=Cc2ccc(S(C)(=O)=O)cc21.O=C(O)C(=O)O
InChIInChI=1S/C21H25NO2S.C2H2O4/c1-22(2)14-6-9-20-19-8-5-4-7-16(19)10-11-17-12-13-18(15-21(17)20)25(3,23)24;3-1(4)2(5)6/h4-5,7-8,10-13,15,20H,6,9,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyORGXORHSCDKGFG-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.20
Rot. Bonds5

About N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid

N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid (PubChem CID 21412097) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid
PubChem CID21412097
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC NameN,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid
SMILESCN(C)CCCC1c2ccccc2C=Cc2ccc(S(C)(=O)=O)cc21.O=C(O)C(=O)O
InChIInChI=1S/C21H25NO2S.C2H2O4/c1-22(2)14-6-9-20-19-8-5-4-7-16(19)10-11-17-12-13-18(15-21(17)20)25(3,23)24;3-1(4)2(5)6/h4-5,7-8,10-13,15,20H,6,9,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyORGXORHSCDKGFG-UHFFFAOYSA-N
XLogP3.20
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid?
The IUPAC name of N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid (CID 21412097) is N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid.
What is the SMILES notation for N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid?
The canonical SMILES for N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid is CN(C)CCCC1c2ccccc2C=Cc2ccc(S(C)(=O)=O)cc21.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid?
The InChIKey is ORGXORHSCDKGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S.C2H2O4/c1-22(2)14-6-9-20-19-8-5-4-7-16(19)10-11-17-12-13-18(15-21(17)20)25(3,23)24;3-1(4)2(5)6/h4-5,7-8,10-13,15,20H,6,9,14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid?
N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid has a molecular weight of 445.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid is sourced from PubChem (CID 21412097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).