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

C56H60N6O10S2 — CID 3052435

IUPAC1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCCCCC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](CCCCC)c5)cc4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C42H44N6O4.2C7H8O3S/c1-3-5-7-25-47-27-9-11-37(29-47)45-41(51)33-17-21-35(22-18-33)43-39(49)31-13-15-32(16-14-31)40(50)44-36-23-19-34(20-24-36)42(52)46-38-12-10-28-48(30-38)26-8-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h9-24,27-30H,3-8,25-26H2,1-2H3,(H2-2,43,44,45,46,49,50,51,52);2*2-5H,1H3,(H,8,9,10)
InChIKeySLRJMUUFMYZOOT-UHFFFAOYSA-N
MW1041.26 g/mol
LogP9.45
Rot. Bonds18

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

1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 3052435) has the molecular formula C56H60N6O10S2 and a molecular weight of 1041.26 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
PubChem CID3052435
Molecular FormulaC56H60N6O10S2
Molecular Weight1041.26 g/mol
Exact Mass1040.38
IUPAC Name1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
SMILESCCCCC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](CCCCC)c5)cc4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C42H44N6O4.2C7H8O3S/c1-3-5-7-25-47-27-9-11-37(29-47)45-41(51)33-17-21-35(22-18-33)43-39(49)31-13-15-32(16-14-31)40(50)44-36-23-19-34(20-24-36)42(52)46-38-12-10-28-48(30-38)26-8-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h9-24,27-30H,3-8,25-26H2,1-2H3,(H2-2,43,44,45,46,49,50,51,52);2*2-5H,1H3,(H,8,9,10)
InChIKeySLRJMUUFMYZOOT-UHFFFAOYSA-N
XLogP9.45
TPSA238.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.26
LogP ≤ 59.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The IUPAC name of 1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 3052435) is 1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).
What is the SMILES notation for 1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The canonical SMILES for 1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is CCCCC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](CCCCC)c5)cc4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
The InChIKey is SLRJMUUFMYZOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N6O4.2C7H8O3S/c1-3-5-7-25-47-27-9-11-37(29-47)45-41(51)33-17-21-35(22-18-33)43-39(49)31-13-15-32(16-14-31)40(50)44-36-23-19-34(20-24-36)42(52)46-38-12-10-28-48(30-38)26-8-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h9-24,27-30H,3-8,25-26H2,1-2H3,(H2-2,43,44,45,46,49,50,51,52);2*2-5H,1H3,(H,8,9,10).
What are the key properties of 1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?
1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 1041.26 g/mol, XLogP of 9.45, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-[(1-pentylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 3052435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).