N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide

C45H49N7O2S2+2 — CID 160657087

IUPACN-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide
SMILESO=C(CCCSSCCNC(=O)CCC[n+]1ccc(/C=C/c2ccc(-n3cccn3)cc2)cc1)CCC[n+]1ccc(/C=C/c2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C45H48N7O2S2/c53-44(6-1-28-49-32-21-40(22-33-49)11-9-38-13-17-42(18-14-38)51-30-4-25-47-51)7-3-36-55-56-37-27-46-45(54)8-2-29-50-34-23-41(24-35-50)12-10-39-15-19-43(20-16-39)52-31-5-26-48-52/h4-5,9-26,30-35H,1-3,6-8,27-29,36-37H2/q+1/p+1
InChIKeyRLEQDXFZMYDZDQ-UHFFFAOYSA-O
MW784.07 g/mol
LogP8.08
Rot. Bonds22

About N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide

N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide (PubChem CID 160657087) has the molecular formula C45H49N7O2S2+2 and a molecular weight of 784.07 g/mol. Its IUPAC name is N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide.

Molecular Properties

Compound NameN-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide
PubChem CID160657087
Molecular FormulaC45H49N7O2S2+2
Molecular Weight784.07 g/mol
Exact Mass783.34
IUPAC NameN-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide
SMILESO=C(CCCSSCCNC(=O)CCC[n+]1ccc(/C=C/c2ccc(-n3cccn3)cc2)cc1)CCC[n+]1ccc(/C=C/c2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C45H48N7O2S2/c53-44(6-1-28-49-32-21-40(22-33-49)11-9-38-13-17-42(18-14-38)51-30-4-25-47-51)7-3-36-55-56-37-27-46-45(54)8-2-29-50-34-23-41(24-35-50)12-10-39-15-19-43(20-16-39)52-31-5-26-48-52/h4-5,9-26,30-35H,1-3,6-8,27-29,36-37H2/q+1/p+1
InChIKeyRLEQDXFZMYDZDQ-UHFFFAOYSA-O
XLogP8.08
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.07
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide with MolForge

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Related Compounds

(E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid
CID 15045267
1-[4-(3-bromoprop-1-enyl)phenyl]pyrazole
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3-(4-pyrazol-1-ylphenyl)prop-2-ene-1-thiol
CID 169455886
N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide
CID 9483024
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-pyrazol-1-ylbenzamide
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1-[4-(2-nitroethenyl)phenyl]pyrazole
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N-[2-(4-chlorophenyl)sulfanylethyl]-4-pyrazol-1-ylbenzamide
CID 9259084
7-amino-N-(4-pyrazol-1-ylphenyl)heptanamide
CID 43704126
7-amino-N-[(4-pyrazol-1-ylphenyl)methyl]heptanamide;hydrochloride
CID 119725260
4-phenoxy-N-(4-pyrazol-1-ylphenyl)butanamide
CID 31907161
4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide
CID 26081615
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 30101688

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide?
The IUPAC name of N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide (CID 160657087) is N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide.
What is the SMILES notation for N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide?
The canonical SMILES for N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide is O=C(CCCSSCCNC(=O)CCC[n+]1ccc(/C=C/c2ccc(-n3cccn3)cc2)cc1)CCC[n+]1ccc(/C=C/c2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide?
The InChIKey is RLEQDXFZMYDZDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H48N7O2S2/c53-44(6-1-28-49-32-21-40(22-33-49)11-9-38-13-17-42(18-14-38)51-30-4-25-47-51)7-3-36-55-56-37-27-46-45(54)8-2-29-50-34-23-41(24-35-50)12-10-39-15-19-43(20-16-39)52-31-5-26-48-52/h4-5,9-26,30-35H,1-3,6-8,27-29,36-37H2/q+1/p+1.
What are the key properties of N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide?
N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide has a molecular weight of 784.07 g/mol, XLogP of 8.08, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide is sourced from PubChem (CID 160657087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).