4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide

C36H49Cl2N6O2S+ — CID 87699951

IUPAC4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCSc1ncc(C(=O)N(C)CC(CC[N+]2(C3(C(=O)N(C)C)CCNCC3)CCCCC2)c2ccc(Cl)c(Cl)c2)n1Cc1ccccc1
InChIInChI=1S/C36H49Cl2N6O2S/c1-41(2)34(46)36(16-18-39-19-17-36)44(20-9-6-10-21-44)22-15-29(28-13-14-30(37)31(38)23-28)26-42(3)33(45)32-24-40-35(47-4)43(32)25-27-11-7-5-8-12-27/h5,7-8,11-14,23-24,29,39H,6,9-10,15-22,25-26H2,1-4H3/q+1
InChIKeyORMGCUGFNVWNHU-UHFFFAOYSA-N
MW700.80 g/mol
LogP6.42
Rot. Bonds12

About 4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide

4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 87699951) has the molecular formula C36H49Cl2N6O2S+ and a molecular weight of 700.80 g/mol. Its IUPAC name is 4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID87699951
Molecular FormulaC36H49Cl2N6O2S+
Molecular Weight700.80 g/mol
Exact Mass699.30
IUPAC Name4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCSc1ncc(C(=O)N(C)CC(CC[N+]2(C3(C(=O)N(C)C)CCNCC3)CCCCC2)c2ccc(Cl)c(Cl)c2)n1Cc1ccccc1
InChIInChI=1S/C36H49Cl2N6O2S/c1-41(2)34(46)36(16-18-39-19-17-36)44(20-9-6-10-21-44)22-15-29(28-13-14-30(37)31(38)23-28)26-42(3)33(45)32-24-40-35(47-4)43(32)25-27-11-7-5-8-12-27/h5,7-8,11-14,23-24,29,39H,6,9-10,15-22,25-26H2,1-4H3/q+1
InChIKeyORMGCUGFNVWNHU-UHFFFAOYSA-N
XLogP6.42
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.80
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 87699951) is 4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide is CSc1ncc(C(=O)N(C)CC(CC[N+]2(C3(C(=O)N(C)C)CCNCC3)CCCCC2)c2ccc(Cl)c(Cl)c2)n1Cc1ccccc1.
What is the InChIKey of 4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is ORMGCUGFNVWNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49Cl2N6O2S/c1-41(2)34(46)36(16-18-39-19-17-36)44(20-9-6-10-21-44)22-15-29(28-13-14-30(37)31(38)23-28)26-42(3)33(45)32-24-40-35(47-4)43(32)25-27-11-7-5-8-12-27/h5,7-8,11-14,23-24,29,39H,6,9-10,15-22,25-26H2,1-4H3/q+1.
What are the key properties of 4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 700.80 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 87699951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).