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

C41H43N10O5S+ — CID 54602326

IUPAC4-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate
SMILESCC[n+]1cc(-c2ccc(NC(=O)/C=C\c3ccc(C(=O)Nc4ccc(-c5c[n+](CC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H34N10O2.C7H8O3S/c1-3-43-19-27(30(35)41-33(43)37)22-10-14-25(15-11-22)39-29(45)18-7-21-5-8-24(9-6-21)32(46)40-26-16-12-23(13-17-26)28-20-44(4-2)34(38)42-31(28)36;1-6-2-4-7(5-3-6)11(8,9)10/h5-20H,3-4H2,1-2H3,(H8,35,36,37,38,39,40,41,42,45,46);2-5H,1H3,(H,8,9,10)/p+1/b18-7-;
InChIKeyXEWIFAZEUIZPNK-AMWHJWHASA-O
MW787.93 g/mol
LogP4.56
Rot. Bonds10

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

4-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate (PubChem CID 54602326) has the molecular formula C41H43N10O5S+ and a molecular weight of 787.93 g/mol. Its IUPAC name is 4-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate
PubChem CID54602326
Molecular FormulaC41H43N10O5S+
Molecular Weight787.93 g/mol
Exact Mass787.31
IUPAC Name4-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate
SMILESCC[n+]1cc(-c2ccc(NC(=O)/C=C\c3ccc(C(=O)Nc4ccc(-c5c[n+](CC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H34N10O2.C7H8O3S/c1-3-43-19-27(30(35)41-33(43)37)22-10-14-25(15-11-22)39-29(45)18-7-21-5-8-24(9-6-21)32(46)40-26-16-12-23(13-17-26)28-20-44(4-2)34(38)42-31(28)36;1-6-2-4-7(5-3-6)11(8,9)10/h5-20H,3-4H2,1-2H3,(H8,35,36,37,38,39,40,41,42,45,46);2-5H,1H3,(H,8,9,10)/p+1/b18-7-;
InChIKeyXEWIFAZEUIZPNK-AMWHJWHASA-O
XLogP4.56
TPSA253.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.93
LogP ≤ 54.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate?
The IUPAC name of 4-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate (CID 54602326) is 4-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate.
What is the SMILES notation for 4-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate?
The canonical SMILES for 4-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate is CC[n+]1cc(-c2ccc(NC(=O)/C=C\c3ccc(C(=O)Nc4ccc(-c5c[n+](CC)c(N)nc5N)cc4)cc3)cc2)c(N)nc1N.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate?
The InChIKey is XEWIFAZEUIZPNK-AMWHJWHASA-O. The full InChI is InChI=1S/C34H34N10O2.C7H8O3S/c1-3-43-19-27(30(35)41-33(43)37)22-10-14-25(15-11-22)39-29(45)18-7-21-5-8-24(9-6-21)32(46)40-26-16-12-23(13-17-26)28-20-44(4-2)34(38)42-31(28)36;1-6-2-4-7(5-3-6)11(8,9)10/h5-20H,3-4H2,1-2H3,(H8,35,36,37,38,39,40,41,42,45,46);2-5H,1H3,(H,8,9,10)/p+1/b18-7-;.
What are the key properties of 4-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate?
4-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate has a molecular weight of 787.93 g/mol, XLogP of 4.56, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide;4-methylbenzenesulfonate is sourced from PubChem (CID 54602326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).