1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)

C48H52N10O8S2 — CID 21128064

IUPAC1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCCC[n+]1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5c[n+](CCC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H36N10O2.2C7H8O3S/c1-3-17-43-19-27(29(35)41-33(43)37)21-9-13-25(14-10-21)39-31(45)23-5-7-24(8-6-23)32(46)40-26-15-11-22(12-16-26)28-20-44(18-4-2)34(38)42-30(28)36;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-16,19-20H,3-4,17-18H2,1-2H3,(H8,35,36,37,38,39,40,41,42,45,46);2*2-5H,1H3,(H,8,9,10)
InChIKeyURISEVMKUTYOPA-UHFFFAOYSA-N
MW961.14 g/mol
LogP5.84
Rot. Bonds12

About 1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)

1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 21128064) has the molecular formula C48H52N10O8S2 and a molecular weight of 961.14 g/mol. Its IUPAC name is 1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
PubChem CID21128064
Molecular FormulaC48H52N10O8S2
Molecular Weight961.14 g/mol
Exact Mass960.34
IUPAC Name1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCCC[n+]1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5c[n+](CCC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H36N10O2.2C7H8O3S/c1-3-17-43-19-27(29(35)41-33(43)37)21-9-13-25(14-10-21)39-31(45)23-5-7-24(8-6-23)32(46)40-26-15-11-22(12-16-26)28-20-44(18-4-2)34(38)42-30(28)36;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-16,19-20H,3-4,17-18H2,1-2H3,(H8,35,36,37,38,39,40,41,42,45,46);2*2-5H,1H3,(H,8,9,10)
InChIKeyURISEVMKUTYOPA-UHFFFAOYSA-N
XLogP5.84
TPSA310.22 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.14
LogP ≤ 55.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127593
4-N-(1-ethylquinolin-1-ium-6-yl)-1-N-[4-[(1-ethylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
CID 54604189
4-(ethylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 9411634
1-N,4-N-bis[4-[(1-methylpyridin-1-ium-2-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21123952
4-(dipropylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 4012286
2-N,5-N-bis(1-butylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127283
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
4-(3-methylbutylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 109061279
ethane;4-ethyl-N-(4-methylphenyl)benzamide
CID 143234775
N-(4-methylphenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148675
4-(difluoromethylsulfonyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 55471919
N-(4-methylphenyl)-4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]hydrazinyl]benzamide
CID 139337158

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 21128064) is 1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is CCC[n+]1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5c[n+](CCC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The InChIKey is URISEVMKUTYOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N10O2.2C7H8O3S/c1-3-17-43-19-27(29(35)41-33(43)37)21-9-13-25(14-10-21)39-31(45)23-5-7-24(8-6-23)32(46)40-26-15-11-22(12-16-26)28-20-44(18-4-2)34(38)42-30(28)36;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-16,19-20H,3-4,17-18H2,1-2H3,(H8,35,36,37,38,39,40,41,42,45,46);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 961.14 g/mol, XLogP of 5.84, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-(2,4-diamino-1-propylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 21128064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).