sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron

C25H27N2NaO6S2 — CID 164512253

IUPACsodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron
SMILESCC/N=C1\C=CC(=C(c2ccc(NCC)c(C)c2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C=C1C.[H+].[Na+]
InChIInChI=1S/C25H28N2O6S2.Na/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1/b25-19?,27-23+;
InChIKeyVVLFAAMTGMGYBS-PKWDQEIVSA-M
MW538.62 g/mol
LogP1.13
Rot. Bonds7

About sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron

sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron (PubChem CID 164512253) has the molecular formula C25H27N2NaO6S2 and a molecular weight of 538.62 g/mol. Its IUPAC name is sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron.

Molecular Properties

Compound Namesodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron
PubChem CID164512253
Molecular FormulaC25H27N2NaO6S2
Molecular Weight538.62 g/mol
Exact Mass538.12
IUPAC Namesodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron
SMILESCC/N=C1\C=CC(=C(c2ccc(NCC)c(C)c2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C=C1C.[H+].[Na+]
InChIInChI=1S/C25H28N2O6S2.Na/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1/b25-19?,27-23+;
InChIKeyVVLFAAMTGMGYBS-PKWDQEIVSA-M
XLogP1.13
TPSA138.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(2-chlorophenyl)-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-2-methylaniline;hydrochloride
CID 3034790
N-butyl-4-[(4-butylimino-3-methylcyclohexa-2,5-dien-1-ylidene)-[2-(trifluoromethyl)phenyl]methyl]-2-methylaniline
CID 155613071
aluminum tris(4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate)
CID 73456712
4-(ethylamino)-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79558034
disodium;4-ethylbenzene-1,3-disulfonate
CID 18724659
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 155613058
N-(3,5-dichlorophenyl)-4-(ethylamino)-3-methylbenzamide
CID 63501283
sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate
CID 20652641
4-(ethylamino)-N-[2-(methanesulfonamido)ethyl]-3-methylbenzamide
CID 63210748
N-(2-chloro-5-methylphenyl)-4-(ethylamino)-3-methylbenzamide
CID 107631262
4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[benzyl(ethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonate
CID 3838133

Frequently Asked Questions

What is the IUPAC name of sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron?
The IUPAC name of sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron (CID 164512253) is sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron.
What is the SMILES notation for sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron?
The canonical SMILES for sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron is CC/N=C1\C=CC(=C(c2ccc(NCC)c(C)c2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C=C1C.[H+].[Na+].
What is the InChIKey of sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron?
The InChIKey is VVLFAAMTGMGYBS-PKWDQEIVSA-M. The full InChI is InChI=1S/C25H28N2O6S2.Na/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1/b25-19?,27-23+;.
What are the key properties of sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron?
sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron has a molecular weight of 538.62 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate;hydron is sourced from PubChem (CID 164512253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).