2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)

C48H46N8O10S2 — CID 3052437

IUPAC2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](C)c5)c(N)c4)cc3N)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H30N8O4.2C7H8O3S/c1-41-15-3-5-25(19-41)39-31(43)21-7-10-23(11-8-21)37-33(45)27-13-9-22(17-29(27)35)32(44)38-24-12-14-28(30(36)18-24)34(46)40-26-6-4-16-42(2)20-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-20H,1-2H3,(H6-2,35,36,37,38,39,40,43,44,45,46);2*2-5H,1H3,(H,8,9,10)
InChIKeyIHKSCIHTUWKDMH-UHFFFAOYSA-N
MW959.08 g/mol
LogP5.31
Rot. Bonds10

About 2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)

2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 3052437) has the molecular formula C48H46N8O10S2 and a molecular weight of 959.08 g/mol. Its IUPAC name is 2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
PubChem CID3052437
Molecular FormulaC48H46N8O10S2
Molecular Weight959.08 g/mol
Exact Mass958.28
IUPAC Name2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](C)c5)c(N)c4)cc3N)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H30N8O4.2C7H8O3S/c1-41-15-3-5-25(19-41)39-31(43)21-7-10-23(11-8-21)37-33(45)27-13-9-22(17-29(27)35)32(44)38-24-12-14-28(30(36)18-24)34(46)40-26-6-4-16-42(2)20-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-20H,1-2H3,(H6-2,35,36,37,38,39,40,43,44,45,46);2*2-5H,1H3,(H,8,9,10)
InChIKeyIHKSCIHTUWKDMH-UHFFFAOYSA-N
XLogP5.31
TPSA290.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500959.08
LogP ≤ 55.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 3052437) is 2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is C[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](C)c5)c(N)c4)cc3N)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The InChIKey is IHKSCIHTUWKDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N8O4.2C7H8O3S/c1-41-15-3-5-25(19-41)39-31(43)21-7-10-23(11-8-21)37-33(45)27-13-9-22(17-29(27)35)32(44)38-24-12-14-28(30(36)18-24)34(46)40-26-6-4-16-42(2)20-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-20H,1-2H3,(H6-2,35,36,37,38,39,40,43,44,45,46);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 959.08 g/mol, XLogP of 5.31, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-N-[3-amino-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 3052437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).