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

C46H48N10O8S2 — CID 21127522

IUPAC1-N,4-N-bis[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCC[n+]1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5c[n+](CC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H32N10O2.2C7H8O3S/c1-3-41-17-25(27(33)39-31(41)35)19-9-13-23(14-10-19)37-29(43)21-5-7-22(8-6-21)30(44)38-24-15-11-20(12-16-24)26-18-42(4-2)32(36)40-28(26)34;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-18H,3-4H2,1-2H3,(H8,33,34,35,36,37,38,39,40,43,44);2*2-5H,1H3,(H,8,9,10)
InChIKeyZISMQEDSOMQFJV-UHFFFAOYSA-N
MW933.09 g/mol
LogP5.06
Rot. Bonds10

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

1-N,4-N-bis[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 21127522) has the molecular formula C46H48N10O8S2 and a molecular weight of 933.09 g/mol. Its IUPAC name is 1-N,4-N-bis[4-(2,4-diamino-1-ethylpyrimidin-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-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
PubChem CID21127522
Molecular FormulaC46H48N10O8S2
Molecular Weight933.09 g/mol
Exact Mass932.31
IUPAC Name1-N,4-N-bis[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCC[n+]1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5c[n+](CC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H32N10O2.2C7H8O3S/c1-3-41-17-25(27(33)39-31(41)35)19-9-13-23(14-10-19)37-29(43)21-5-7-22(8-6-21)30(44)38-24-15-11-20(12-16-24)26-18-42(4-2)32(36)40-28(26)34;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-18H,3-4H2,1-2H3,(H8,33,34,35,36,37,38,39,40,43,44);2*2-5H,1H3,(H,8,9,10)
InChIKeyZISMQEDSOMQFJV-UHFFFAOYSA-N
XLogP5.06
TPSA310.22 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500933.09
LogP ≤ 55.06
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-ethylpyrimidin-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-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 21127522) is 1-N,4-N-bis[4-(2,4-diamino-1-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is CC[n+]1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5c[n+](CC)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-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The InChIKey is ZISMQEDSOMQFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N10O2.2C7H8O3S/c1-3-41-17-25(27(33)39-31(41)35)19-9-13-23(14-10-19)37-29(43)21-5-7-22(8-6-21)30(44)38-24-15-11-20(12-16-24)26-18-42(4-2)32(36)40-28(26)34;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-18H,3-4H2,1-2H3,(H8,33,34,35,36,37,38,39,40,43,44);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 1-N,4-N-bis[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
1-N,4-N-bis[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 933.09 g/mol, XLogP of 5.06, 10 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-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 21127522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).