1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate

C53H55N8O5S3+ — CID 6474127

IUPAC1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
SMILESCCCCSc1ccc2n(C)c(-c3ccc(/C=N\NC(=O)c4ccc(C(=O)N/N=C\c5ccc(-c6c[n+]7cc(SCCCC)ccc7n6C)cc5)cc4)cc3)c[n+]2c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C46H46N8O2S2.C7H8O3S/c1-5-7-25-57-39-21-23-43-51(3)41(31-53(43)29-39)35-13-9-33(10-14-35)27-47-49-45(55)37-17-19-38(20-18-37)46(56)50-48-28-34-11-15-36(16-12-34)42-32-54-30-40(58-26-8-6-2)22-24-44(54)52(42)4;1-6-2-4-7(5-3-6)11(8,9)10/h9-24,27-32H,5-8,25-26H2,1-4H3;2-5H,1H3,(H,8,9,10)/p+1/b47-27-,48-28-;
InChIKeyVKBVEJGSCIRUCF-QXNWQSKESA-O
MW980.27 g/mol
LogP9.39
Rot. Bonds17

About 1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate

1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate (PubChem CID 6474127) has the molecular formula C53H55N8O5S3+ and a molecular weight of 980.27 g/mol. Its IUPAC name is 1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
PubChem CID6474127
Molecular FormulaC53H55N8O5S3+
Molecular Weight980.27 g/mol
Exact Mass979.35
IUPAC Name1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
SMILESCCCCSc1ccc2n(C)c(-c3ccc(/C=N\NC(=O)c4ccc(C(=O)N/N=C\c5ccc(-c6c[n+]7cc(SCCCC)ccc7n6C)cc5)cc4)cc3)c[n+]2c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C46H46N8O2S2.C7H8O3S/c1-5-7-25-57-39-21-23-43-51(3)41(31-53(43)29-39)35-13-9-33(10-14-35)27-47-49-45(55)37-17-19-38(20-18-37)46(56)50-48-28-34-11-15-36(16-12-34)42-32-54-30-40(58-26-8-6-2)22-24-44(54)52(42)4;1-6-2-4-7(5-3-6)11(8,9)10/h9-24,27-32H,5-8,25-26H2,1-4H3;2-5H,1H3,(H,8,9,10)/p+1/b47-27-,48-28-;
InChIKeyVKBVEJGSCIRUCF-QXNWQSKESA-O
XLogP9.39
TPSA158.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.27
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate?
The IUPAC name of 1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate (CID 6474127) is 1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate.
What is the SMILES notation for 1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate?
The canonical SMILES for 1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate is CCCCSc1ccc2n(C)c(-c3ccc(/C=N\NC(=O)c4ccc(C(=O)N/N=C\c5ccc(-c6c[n+]7cc(SCCCC)ccc7n6C)cc5)cc4)cc3)c[n+]2c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate?
The InChIKey is VKBVEJGSCIRUCF-QXNWQSKESA-O. The full InChI is InChI=1S/C46H46N8O2S2.C7H8O3S/c1-5-7-25-57-39-21-23-43-51(3)41(31-53(43)29-39)35-13-9-33(10-14-35)27-47-49-45(55)37-17-19-38(20-18-37)46(56)50-48-28-34-11-15-36(16-12-34)42-32-54-30-40(58-26-8-6-2)22-24-44(54)52(42)4;1-6-2-4-7(5-3-6)11(8,9)10/h9-24,27-32H,5-8,25-26H2,1-4H3;2-5H,1H3,(H,8,9,10)/p+1/b47-27-,48-28-;.
What are the key properties of 1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate?
1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate has a molecular weight of 980.27 g/mol, XLogP of 9.39, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(Z)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate is sourced from PubChem (CID 6474127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).