N,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid

C24H27NO4 — CID 3039898

IUPACN,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid
SMILESCN(C)CC1CCC2(C1)c1ccccc1C=Cc1ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C22H25N.C2H2O4/c1-23(2)16-17-13-14-22(15-17)20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)22;3-1(4)2(5)6/h3-12,17H,13-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRPVJFXXNXYOBAJ-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.97
Rot. Bonds2

About N,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid

N,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid (PubChem CID 3039898) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is N,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid
PubChem CID3039898
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC NameN,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid
SMILESCN(C)CC1CCC2(C1)c1ccccc1C=Cc1ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C22H25N.C2H2O4/c1-23(2)16-17-13-14-22(15-17)20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)22;3-1(4)2(5)6/h3-12,17H,13-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRPVJFXXNXYOBAJ-UHFFFAOYSA-N
XLogP3.97
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid?
The IUPAC name of N,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid (CID 3039898) is N,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid.
What is the SMILES notation for N,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid?
The canonical SMILES for N,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid is CN(C)CC1CCC2(C1)c1ccccc1C=Cc1ccccc12.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid?
The InChIKey is RPVJFXXNXYOBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N.C2H2O4/c1-23(2)16-17-13-14-22(15-17)20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)22;3-1(4)2(5)6/h3-12,17H,13-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid?
N,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid has a molecular weight of 393.48 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-spiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-ylmethanamine;oxalic acid is sourced from PubChem (CID 3039898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).