2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide

C50H52N2O2 — CID 70574775

IUPAC2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide
SMILESC=CCc1ccccc1CN(Cc1ccccc1CC=C)C(=O)c1ccc(C(=O)N(Cc2ccccc2CC=C)Cc2ccccc2CC=C)c(C)c1C
InChIInChI=1S/C50H52N2O2/c1-7-19-39-23-11-15-27-43(39)33-51(34-44-28-16-12-24-40(44)20-8-2)49(53)47-31-32-48(38(6)37(47)5)50(54)52(35-45-29-17-13-25-41(45)21-9-3)36-46-30-18-14-26-42(46)22-10-4/h7-18,23-32H,1-4,19-22,33-36H2,5-6H3
InChIKeyZEQWSGAPEBFTQC-UHFFFAOYSA-N
MW712.98 g/mol
LogP10.90
Rot. Bonds18

About 2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide

2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide (PubChem CID 70574775) has the molecular formula C50H52N2O2 and a molecular weight of 712.98 g/mol. Its IUPAC name is 2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide
PubChem CID70574775
Molecular FormulaC50H52N2O2
Molecular Weight712.98 g/mol
Exact Mass712.40
IUPAC Name2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide
SMILESC=CCc1ccccc1CN(Cc1ccccc1CC=C)C(=O)c1ccc(C(=O)N(Cc2ccccc2CC=C)Cc2ccccc2CC=C)c(C)c1C
InChIInChI=1S/C50H52N2O2/c1-7-19-39-23-11-15-27-43(39)33-51(34-44-28-16-12-24-40(44)20-8-2)49(53)47-31-32-48(38(6)37(47)5)50(54)52(35-45-29-17-13-25-41(45)21-9-3)36-46-30-18-14-26-42(46)22-10-4/h7-18,23-32H,1-4,19-22,33-36H2,5-6H3
InChIKeyZEQWSGAPEBFTQC-UHFFFAOYSA-N
XLogP10.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.98
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide?
The IUPAC name of 2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide (CID 70574775) is 2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide is C=CCc1ccccc1CN(Cc1ccccc1CC=C)C(=O)c1ccc(C(=O)N(Cc2ccccc2CC=C)Cc2ccccc2CC=C)c(C)c1C.
What is the InChIKey of 2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide?
The InChIKey is ZEQWSGAPEBFTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N2O2/c1-7-19-39-23-11-15-27-43(39)33-51(34-44-28-16-12-24-40(44)20-8-2)49(53)47-31-32-48(38(6)37(47)5)50(54)52(35-45-29-17-13-25-41(45)21-9-3)36-46-30-18-14-26-42(46)22-10-4/h7-18,23-32H,1-4,19-22,33-36H2,5-6H3.
What are the key properties of 2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide?
2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide has a molecular weight of 712.98 g/mol, XLogP of 10.90, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-N,1-N,4-N,4-N-tetrakis[(2-prop-2-enylphenyl)methyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 70574775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).