1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide

C43H58N5O5S+ — CID 20652862

IUPAC1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide
SMILESCCCCCCOc1ccc(NNC(=O)C[n+]2cccc(C(=O)NCCSCCNOCc3cccc(-c4ccc(OCCCCCC)cc4)c3)c2)cc1
InChIInChI=1S/C43H57N5O5S/c1-3-5-7-9-27-51-40-20-16-36(17-21-40)37-14-11-13-35(31-37)34-53-45-25-30-54-29-24-44-43(50)38-15-12-26-48(32-38)33-42(49)47-46-39-18-22-41(23-19-39)52-28-10-8-6-4-2/h11-23,26,31-32,45-46H,3-10,24-25,27-30,33-34H2,1-2H3,(H-,44,47,49,50)/p+1
InChIKeyRCPDOCSHSQSGDL-UHFFFAOYSA-O
MW757.03 g/mol
LogP7.89
Rot. Bonds27

About 1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide

1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide (PubChem CID 20652862) has the molecular formula C43H58N5O5S+ and a molecular weight of 757.03 g/mol. Its IUPAC name is 1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide
PubChem CID20652862
Molecular FormulaC43H58N5O5S+
Molecular Weight757.03 g/mol
Exact Mass756.42
IUPAC Name1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide
SMILESCCCCCCOc1ccc(NNC(=O)C[n+]2cccc(C(=O)NCCSCCNOCc3cccc(-c4ccc(OCCCCCC)cc4)c3)c2)cc1
InChIInChI=1S/C43H57N5O5S/c1-3-5-7-9-27-51-40-20-16-36(17-21-40)37-14-11-13-35(31-37)34-53-45-25-30-54-29-24-44-43(50)38-15-12-26-48(32-38)33-42(49)47-46-39-18-22-41(23-19-39)52-28-10-8-6-4-2/h11-23,26,31-32,45-46H,3-10,24-25,27-30,33-34H2,1-2H3,(H-,44,47,49,50)/p+1
InChIKeyRCPDOCSHSQSGDL-UHFFFAOYSA-O
XLogP7.89
TPSA113.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.03
LogP ≤ 57.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide (CID 20652862) is 1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide is CCCCCCOc1ccc(NNC(=O)C[n+]2cccc(C(=O)NCCSCCNOCc3cccc(-c4ccc(OCCCCCC)cc4)c3)c2)cc1.
What is the InChIKey of 1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is RCPDOCSHSQSGDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H57N5O5S/c1-3-5-7-9-27-51-40-20-16-36(17-21-40)37-14-11-13-35(31-37)34-53-45-25-30-54-29-24-44-43(50)38-15-12-26-48(32-38)33-42(49)47-46-39-18-22-41(23-19-39)52-28-10-8-6-4-2/h11-23,26,31-32,45-46H,3-10,24-25,27-30,33-34H2,1-2H3,(H-,44,47,49,50)/p+1.
What are the key properties of 1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide?
1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 757.03 g/mol, XLogP of 7.89, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 20652862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).