tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride

C64H82Cl2N8Na4O14 — CID 157374155

IUPACtetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride
SMILESCCO.CCOC(=O)C/N=C1/C=C(Nc2ccc(OC)cc2)CCC1.COc1ccc(NC2=C/C(=N/CC(=O)O)CCC2)cc1.COc1ccc(NC2=C/C(=N/CC(=O)[O-])CCC2)cc1.COc1ccc(NC2=C/C(=N/CC(=O)[O-])CCC2)cc1.Cl.[Cl-].[Na+].[Na+].[Na+].[Na+].[OH-]
InChIInChI=1S/C17H22N2O3.3C15H18N2O3.C2H6O.2ClH.4Na.H2O/c1-3-22-17(20)12-18-14-5-4-6-15(11-14)19-13-7-9-16(21-2)10-8-13;3*1-20-14-7-5-11(6-8-14)17-13-4-2-3-12(9-13)16-10-15(18)19;1-2-3;;;;;;;/h7-11,19H,3-6,12H2,1-2H3;3*5-9,17H,2-4,10H2,1H3,(H,18,19);3H,2H2,1H3;2*1H;;;;;1H2/q;;;;;;;4*+1;/p-4/b18-14+;3*16-12+;;;;;;;;
InChIKeySXCBOQFBZBQECZ-DGZONSLZSA-J
MW1350.27 g/mol
LogP-6.13
Rot. Bonds21

About tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride

tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride (PubChem CID 157374155) has the molecular formula C64H82Cl2N8Na4O14 and a molecular weight of 1350.27 g/mol. Its IUPAC name is tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride.

Molecular Properties

Compound Nametetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride
PubChem CID157374155
Molecular FormulaC64H82Cl2N8Na4O14
Molecular Weight1350.27 g/mol
Exact Mass1348.49
IUPAC Nametetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride
SMILESCCO.CCOC(=O)C/N=C1/C=C(Nc2ccc(OC)cc2)CCC1.COc1ccc(NC2=C/C(=N/CC(=O)O)CCC2)cc1.COc1ccc(NC2=C/C(=N/CC(=O)[O-])CCC2)cc1.COc1ccc(NC2=C/C(=N/CC(=O)[O-])CCC2)cc1.Cl.[Cl-].[Na+].[Na+].[Na+].[Na+].[OH-]
InChIInChI=1S/C17H22N2O3.3C15H18N2O3.C2H6O.2ClH.4Na.H2O/c1-3-22-17(20)12-18-14-5-4-6-15(11-14)19-13-7-9-16(21-2)10-8-13;3*1-20-14-7-5-11(6-8-14)17-13-4-2-3-12(9-13)16-10-15(18)19;1-2-3;;;;;;;/h7-11,19H,3-6,12H2,1-2H3;3*5-9,17H,2-4,10H2,1H3,(H,18,19);3H,2H2,1H3;2*1H;;;;;1H2/q;;;;;;;4*+1;/p-4/b18-14+;3*16-12+;;;;;;;;
InChIKeySXCBOQFBZBQECZ-DGZONSLZSA-J
XLogP-6.13
TPSA328.57 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001350.27
LogP ≤ 5-6.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride with MolForge

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Related Compounds

2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid
CID 72695072
methyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]acetate
CID 118132037
1-[[2-methoxy-3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]propan-2-one
CID 118122860
diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
CID 45071499
[(4-methoxyphenyl)carbamoylamino] propanoate
CID 57108481
ethyl 5-amino-4-[(4-methoxyphenyl)carbamoyl]-3-methylthiophene-2-carboxylate
CID 4771964
ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate
CID 177432720
2-[[4-(4-methoxyanilino)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084788
ethyl 3-cyclobutylidene-3-methoxy-2-(4-methoxyphenyl)propanoate
CID 134315476
ethyl 4-cyclooctylidene-5-(4-methoxyphenyl)pentanoate
CID 10405245
ethyl 2-[[ethoxy-(4-methoxyanilino)phosphoryl]amino]acetate
CID 10567392
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427

Frequently Asked Questions

What is the IUPAC name of tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride?
The IUPAC name of tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride (CID 157374155) is tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride.
What is the SMILES notation for tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride?
The canonical SMILES for tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride is CCO.CCOC(=O)C/N=C1/C=C(Nc2ccc(OC)cc2)CCC1.COc1ccc(NC2=C/C(=N/CC(=O)O)CCC2)cc1.COc1ccc(NC2=C/C(=N/CC(=O)[O-])CCC2)cc1.COc1ccc(NC2=C/C(=N/CC(=O)[O-])CCC2)cc1.Cl.[Cl-].[Na+].[Na+].[Na+].[Na+].[OH-].
What is the InChIKey of tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride?
The InChIKey is SXCBOQFBZBQECZ-DGZONSLZSA-J. The full InChI is InChI=1S/C17H22N2O3.3C15H18N2O3.C2H6O.2ClH.4Na.H2O/c1-3-22-17(20)12-18-14-5-4-6-15(11-14)19-13-7-9-16(21-2)10-8-13;3*1-20-14-7-5-11(6-8-14)17-13-4-2-3-12(9-13)16-10-15(18)19;1-2-3;;;;;;;/h7-11,19H,3-6,12H2,1-2H3;3*5-9,17H,2-4,10H2,1H3,(H,18,19);3H,2H2,1H3;2*1H;;;;;1H2/q;;;;;;;4*+1;/p-4/b18-14+;3*16-12+;;;;;;;;.
What are the key properties of tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride?
tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride has a molecular weight of 1350.27 g/mol, XLogP of -6.13, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;ethanol;ethyl 2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate;bis(2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetate);2-[[3-(4-methoxyanilino)cyclohex-2-en-1-ylidene]amino]acetic acid;chloride;hydroxide;hydrochloride is sourced from PubChem (CID 157374155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).