4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)

C46H46N10O8S2 — CID 90669887

IUPAC4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1cc(-c2ccc(NC(=O)/C=C/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/C32H30N10O2.2C7H8O3S/c1-41-17-25(28(33)39-31(41)35)20-8-12-23(13-9-20)37-27(43)16-5-19-3-6-22(7-4-19)30(44)38-24-14-10-21(11-15-24)26-18-42(2)32(36)40-29(26)34;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-18H,1-2H3,(H8,33,34,35,36,37,38,39,40,43,44);2*2-5H,1H3,(H,8,9,10)/b16-5+;;
InChIKeyMBTGOQGPQQDOPM-CEFNGPBASA-N
MW931.07 g/mol
LogP4.49
Rot. Bonds9

About 4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)

4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) (PubChem CID 90669887) has the molecular formula C46H46N10O8S2 and a molecular weight of 931.07 g/mol. Its IUPAC name is 4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
PubChem CID90669887
Molecular FormulaC46H46N10O8S2
Molecular Weight931.07 g/mol
Exact Mass930.29
IUPAC Name4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1cc(-c2ccc(NC(=O)/C=C/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/C32H30N10O2.2C7H8O3S/c1-41-17-25(28(33)39-31(41)35)20-8-12-23(13-9-20)37-27(43)16-5-19-3-6-22(7-4-19)30(44)38-24-14-10-21(11-15-24)26-18-42(2)32(36)40-29(26)34;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-18H,1-2H3,(H8,33,34,35,36,37,38,39,40,43,44);2*2-5H,1H3,(H,8,9,10)/b16-5+;;
InChIKeyMBTGOQGPQQDOPM-CEFNGPBASA-N
XLogP4.49
TPSA310.22 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.07
LogP ≤ 54.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) (CID 90669887) is 4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) is C[n+]1cc(-c2ccc(NC(=O)/C=C/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 4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
The InChIKey is MBTGOQGPQQDOPM-CEFNGPBASA-N. The full InChI is InChI=1S/C32H30N10O2.2C7H8O3S/c1-41-17-25(28(33)39-31(41)35)20-8-12-23(13-9-20)37-27(43)16-5-19-3-6-22(7-4-19)30(44)38-24-14-10-21(11-15-24)26-18-42(2)32(36)40-29(26)34;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-18H,1-2H3,(H8,33,34,35,36,37,38,39,40,43,44);2*2-5H,1H3,(H,8,9,10)/b16-5+;;.
What are the key properties of 4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)?
4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) has a molecular weight of 931.07 g/mol, XLogP of 4.49, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 90669887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).