1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid

C29H32N6O5S — CID 44531279

IUPAC1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid
SMILESCC1CN=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=NCC(C)N5)cc4)cc3)cc2)N1.CS(=O)(=O)O
InChIInChI=1S/C28H28N6O2.CH4O3S/c1-17-15-29-25(31-17)19-7-11-23(12-8-19)33-27(35)21-3-5-22(6-4-21)28(36)34-24-13-9-20(10-14-24)26-30-16-18(2)32-26;1-5(2,3)4/h3-14,17-18H,15-16H2,1-2H3,(H,29,31)(H,30,32)(H,33,35)(H,34,36);1H3,(H,2,3,4)
InChIKeyJYLPKZMWRFFFSJ-UHFFFAOYSA-N
MW576.68 g/mol
LogP3.17
Rot. Bonds6

About 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid

1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid (PubChem CID 44531279) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid.

Molecular Properties

Compound Name1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid
PubChem CID44531279
Molecular FormulaC29H32N6O5S
Molecular Weight576.68 g/mol
Exact Mass576.22
IUPAC Name1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid
SMILESCC1CN=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=NCC(C)N5)cc4)cc3)cc2)N1.CS(=O)(=O)O
InChIInChI=1S/C28H28N6O2.CH4O3S/c1-17-15-29-25(31-17)19-7-11-23(12-8-19)33-27(35)21-3-5-22(6-4-21)28(36)34-24-13-9-20(10-14-24)26-30-16-18(2)32-26;1-5(2,3)4/h3-14,17-18H,15-16H2,1-2H3,(H,29,31)(H,30,32)(H,33,35)(H,34,36);1H3,(H,2,3,4)
InChIKeyJYLPKZMWRFFFSJ-UHFFFAOYSA-N
XLogP3.17
TPSA161.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid?
The IUPAC name of 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid (CID 44531279) is 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid.
What is the SMILES notation for 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid?
The canonical SMILES for 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid is CC1CN=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=NCC(C)N5)cc4)cc3)cc2)N1.CS(=O)(=O)O.
What is the InChIKey of 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid?
The InChIKey is JYLPKZMWRFFFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2.CH4O3S/c1-17-15-29-25(31-17)19-7-11-23(12-8-19)33-27(35)21-3-5-22(6-4-21)28(36)34-24-13-9-20(10-14-24)26-30-16-18(2)32-26;1-5(2,3)4/h3-14,17-18H,15-16H2,1-2H3,(H,29,31)(H,30,32)(H,33,35)(H,34,36);1H3,(H,2,3,4).
What are the key properties of 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid?
1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid has a molecular weight of 576.68 g/mol, XLogP of 3.17, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid is sourced from PubChem (CID 44531279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).