1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine)

C32H42N2O5 — CID 173329900

IUPAC1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine)
SMILESC=C(C)N.C=C(C)N.Cc1cc(C)cc(COCCC(c2ccccc2)c2ccccc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C24H26O.2C3H7N.C2H2O4/c1-19-15-20(2)17-21(16-19)18-25-14-13-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23;2*1-3(2)4;3-1(4)2(5)6/h3-12,15-17,24H,13-14,18H2,1-2H3;2*1,4H2,2H3;(H,3,4)(H,5,6)
InChIKeyPDPYZRZRJUTGFY-UHFFFAOYSA-N
MW534.70 g/mol
LogP6.16
Rot. Bonds7

About 1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine)

1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine) (PubChem CID 173329900) has the molecular formula C32H42N2O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is 1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine).

Molecular Properties

Compound Name1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine)
PubChem CID173329900
Molecular FormulaC32H42N2O5
Molecular Weight534.70 g/mol
Exact Mass534.31
IUPAC Name1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine)
SMILESC=C(C)N.C=C(C)N.Cc1cc(C)cc(COCCC(c2ccccc2)c2ccccc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C24H26O.2C3H7N.C2H2O4/c1-19-15-20(2)17-21(16-19)18-25-14-13-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23;2*1-3(2)4;3-1(4)2(5)6/h3-12,15-17,24H,13-14,18H2,1-2H3;2*1,4H2,2H3;(H,3,4)(H,5,6)
InChIKeyPDPYZRZRJUTGFY-UHFFFAOYSA-N
XLogP6.16
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine)?
The IUPAC name of 1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine) (CID 173329900) is 1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine).
What is the SMILES notation for 1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine)?
The canonical SMILES for 1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine) is C=C(C)N.C=C(C)N.Cc1cc(C)cc(COCCC(c2ccccc2)c2ccccc2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine)?
The InChIKey is PDPYZRZRJUTGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O.2C3H7N.C2H2O4/c1-19-15-20(2)17-21(16-19)18-25-14-13-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23;2*1-3(2)4;3-1(4)2(5)6/h3-12,15-17,24H,13-14,18H2,1-2H3;2*1,4H2,2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine)?
1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine) has a molecular weight of 534.70 g/mol, XLogP of 6.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropoxymethyl)-3,5-dimethylbenzene;oxalic acid;bis(prop-1-en-2-amine) is sourced from PubChem (CID 173329900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).