N-methyl-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

C22H25NO6S — CID 21412143

IUPACN-methyl-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
SMILESCNCCCC1c2ccccc2C=Cc2ccc(S(C)(=O)=O)cc21.O=C(O)C(=O)O
InChIInChI=1S/C20H23NO2S.C2H2O4/c1-21-13-5-8-19-18-7-4-3-6-15(18)9-10-16-11-12-17(14-20(16)19)24(2,22)23;3-1(4)2(5)6/h3-4,6-7,9-12,14,19,21H,5,8,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZTOXUDPKQJSHNX-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.86
Rot. Bonds5

About N-methyl-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-methyl-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 21412143) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-methyl-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-methyl-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 CID21412143
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC NameN-methyl-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
SMILESCNCCCC1c2ccccc2C=Cc2ccc(S(C)(=O)=O)cc21.O=C(O)C(=O)O
InChIInChI=1S/C20H23NO2S.C2H2O4/c1-21-13-5-8-19-18-7-4-3-6-15(18)9-10-16-11-12-17(14-20(16)19)24(2,22)23;3-1(4)2(5)6/h3-4,6-7,9-12,14,19,21H,5,8,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZTOXUDPKQJSHNX-UHFFFAOYSA-N
XLogP2.86
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-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-methyl-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 21412143) is N-methyl-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-methyl-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-methyl-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 CNCCCC1c2ccccc2C=Cc2ccc(S(C)(=O)=O)cc21.O=C(O)C(=O)O.
What is the InChIKey of N-methyl-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 ZTOXUDPKQJSHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S.C2H2O4/c1-21-13-5-8-19-18-7-4-3-6-15(18)9-10-16-11-12-17(14-20(16)19)24(2,22)23;3-1(4)2(5)6/h3-4,6-7,9-12,14,19,21H,5,8,13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-methyl-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-methyl-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 431.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-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 21412143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).