N,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H36N2O8S — CID 122619796

IUPACN,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCON=C(c1ccc(SC)cc1)c1cccc2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H28N2OS.C6H8O7/c1-4-26(5-2)17-18-27-25-24(20-13-15-21(28-3)16-14-20)23-12-8-10-19-9-6-7-11-22(19)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-16H,4-5,17-18H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFYUPDWCYXVEDJP-UHFFFAOYSA-N
MW584.69 g/mol
LogP4.42
Rot. Bonds14

About N,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 122619796) has the molecular formula C30H36N2O8S and a molecular weight of 584.69 g/mol. Its IUPAC name is N,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID122619796
Molecular FormulaC30H36N2O8S
Molecular Weight584.69 g/mol
Exact Mass584.22
IUPAC NameN,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCON=C(c1ccc(SC)cc1)c1cccc2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H28N2OS.C6H8O7/c1-4-26(5-2)17-18-27-25-24(20-13-15-21(28-3)16-14-20)23-12-8-10-19-9-6-7-11-22(19)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-16H,4-5,17-18H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFYUPDWCYXVEDJP-UHFFFAOYSA-N
XLogP4.42
TPSA156.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 122619796) is N,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCON=C(c1ccc(SC)cc1)c1cccc2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is FYUPDWCYXVEDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS.C6H8O7/c1-4-26(5-2)17-18-27-25-24(20-13-15-21(28-3)16-14-20)23-12-8-10-19-9-6-7-11-22(19)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-16H,4-5,17-18H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 584.69 g/mol, XLogP of 4.42, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[(4-methylsulfanylphenyl)-naphthalen-1-ylmethylidene]amino]oxyethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 122619796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).