N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid

C38H46N6O6S3 — CID 118705530

IUPACN'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid
SMILESCCCCSc1ccc2n(C)c(-c3ccc(/C=N/N=C(/N)N4CCCC4)cc3)c[n+]2c1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C24H31N6S.2C7H8O3S/c1-3-4-15-31-21-11-12-23-28(2)22(18-30(23)17-21)20-9-7-19(8-10-20)16-26-27-24(25)29-13-5-6-14-29;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-12,16-18H,3-6,13-15H2,1-2H3,(H2,25,27);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b26-16+;;
InChIKeyVDMAWHDGBFIBLI-SZQCDHDFSA-M
MW779.02 g/mol
LogP6.21
Rot. Bonds9

About N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid

N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid (PubChem CID 118705530) has the molecular formula C38H46N6O6S3 and a molecular weight of 779.02 g/mol. Its IUPAC name is N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid
PubChem CID118705530
Molecular FormulaC38H46N6O6S3
Molecular Weight779.02 g/mol
Exact Mass778.26
IUPAC NameN'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid
SMILESCCCCSc1ccc2n(C)c(-c3ccc(/C=N/N=C(/N)N4CCCC4)cc3)c[n+]2c1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C24H31N6S.2C7H8O3S/c1-3-4-15-31-21-11-12-23-28(2)22(18-30(23)17-21)20-9-7-19(8-10-20)16-26-27-24(25)29-13-5-6-14-29;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-12,16-18H,3-6,13-15H2,1-2H3,(H2,25,27);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b26-16+;;
InChIKeyVDMAWHDGBFIBLI-SZQCDHDFSA-M
XLogP6.21
TPSA174.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.02
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid?
The IUPAC name of N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid (CID 118705530) is N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid.
What is the SMILES notation for N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid?
The canonical SMILES for N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid is CCCCSc1ccc2n(C)c(-c3ccc(/C=N/N=C(/N)N4CCCC4)cc3)c[n+]2c1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid?
The InChIKey is VDMAWHDGBFIBLI-SZQCDHDFSA-M. The full InChI is InChI=1S/C24H31N6S.2C7H8O3S/c1-3-4-15-31-21-11-12-23-28(2)22(18-30(23)17-21)20-9-7-19(8-10-20)16-26-27-24(25)29-13-5-6-14-29;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-12,16-18H,3-6,13-15H2,1-2H3,(H2,25,27);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b26-16+;;.
What are the key properties of N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid?
N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid has a molecular weight of 779.02 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-(6-butylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]pyrrolidine-1-carboximidamide;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 118705530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).