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

C44H44N10O8S2 — CID 21128063

IUPAC1-N,4-N-bis[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5c[n+](C)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H28N10O2.2C7H8O3S/c1-39-15-23(25(31)37-29(39)33)17-7-11-21(12-8-17)35-27(41)19-3-5-20(6-4-19)28(42)36-22-13-9-18(10-14-22)24-16-40(2)30(34)38-26(24)32;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-16H,1-2H3,(H8,31,32,33,34,35,36,37,38,41,42);2*2-5H,1H3,(H,8,9,10)
InChIKeyWFRLSCOXQDCJRZ-UHFFFAOYSA-N
MW905.03 g/mol
LogP4.09
Rot. Bonds8

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

1-N,4-N-bis[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 21128063) has the molecular formula C44H44N10O8S2 and a molecular weight of 905.03 g/mol. Its IUPAC name is 1-N,4-N-bis[4-(2,4-diamino-1-methylpyrimidin-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-methylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
PubChem CID21128063
Molecular FormulaC44H44N10O8S2
Molecular Weight905.03 g/mol
Exact Mass904.28
IUPAC Name1-N,4-N-bis[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5c[n+](C)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H28N10O2.2C7H8O3S/c1-39-15-23(25(31)37-29(39)33)17-7-11-21(12-8-17)35-27(41)19-3-5-20(6-4-19)28(42)36-22-13-9-18(10-14-22)24-16-40(2)30(34)38-26(24)32;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-16H,1-2H3,(H8,31,32,33,34,35,36,37,38,41,42);2*2-5H,1H3,(H,8,9,10)
InChIKeyWFRLSCOXQDCJRZ-UHFFFAOYSA-N
XLogP4.09
TPSA310.22 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.03
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-(2,4-diamino-1-methylpyrimidin-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-methylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 21128063) is 1-N,4-N-bis[4-(2,4-diamino-1-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is C[n+]1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5c[n+](C)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-methylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The InChIKey is WFRLSCOXQDCJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N10O2.2C7H8O3S/c1-39-15-23(25(31)37-29(39)33)17-7-11-21(12-8-17)35-27(41)19-3-5-20(6-4-19)28(42)36-22-13-9-18(10-14-22)24-16-40(2)30(34)38-26(24)32;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-16H,1-2H3,(H8,31,32,33,34,35,36,37,38,41,42);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 1-N,4-N-bis[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
1-N,4-N-bis[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 905.03 g/mol, XLogP of 4.09, 8 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-methylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 21128063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).