N-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid

C40H53Cl3N6O8S — CID 159080179

IUPACN-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid
SMILESCCC(=O)NC1=C/C(=N\c2ccc(N(CC)CC)cc2)C(C)=C(Cl)C1=O.CCC(=O)Nc1cc(Cl)c(C)c(Cl)c1O.CCN(CC)c1ccc(N)cc1.O=S(=O)(O)O
InChIInChI=1S/C20H24ClN3O2.C10H11Cl2NO2.C10H16N2.H2O4S/c1-5-18(25)23-17-12-16(13(4)19(21)20(17)26)22-14-8-10-15(11-9-14)24(6-2)7-3;1-3-8(14)13-7-4-6(11)5(2)9(12)10(7)15;1-3-12(4-2)10-7-5-9(11)6-8-10;1-5(2,3)4/h8-12H,5-7H2,1-4H3,(H,23,25);4,15H,3H2,1-2H3,(H,13,14);5-8H,3-4,11H2,1-2H3;(H2,1,2,3,4)/b22-16+;;;
InChIKeyJGPWUXVFNFJAGW-ZNYKECRDSA-N
MW884.32 g/mol
LogP8.93
Rot. Bonds11

About N-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid

N-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid (PubChem CID 159080179) has the molecular formula C40H53Cl3N6O8S and a molecular weight of 884.32 g/mol. Its IUPAC name is N-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid.

Molecular Properties

Compound NameN-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid
PubChem CID159080179
Molecular FormulaC40H53Cl3N6O8S
Molecular Weight884.32 g/mol
Exact Mass882.27
IUPAC NameN-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid
SMILESCCC(=O)NC1=C/C(=N\c2ccc(N(CC)CC)cc2)C(C)=C(Cl)C1=O.CCC(=O)Nc1cc(Cl)c(C)c(Cl)c1O.CCN(CC)c1ccc(N)cc1.O=S(=O)(O)O
InChIInChI=1S/C20H24ClN3O2.C10H11Cl2NO2.C10H16N2.H2O4S/c1-5-18(25)23-17-12-16(13(4)19(21)20(17)26)22-14-8-10-15(11-9-14)24(6-2)7-3;1-3-8(14)13-7-4-6(11)5(2)9(12)10(7)15;1-3-12(4-2)10-7-5-9(11)6-8-10;1-5(2,3)4/h8-12H,5-7H2,1-4H3,(H,23,25);4,15H,3H2,1-2H3,(H,13,14);5-8H,3-4,11H2,1-2H3;(H2,1,2,3,4)/b22-16+;;;
InChIKeyJGPWUXVFNFJAGW-ZNYKECRDSA-N
XLogP8.93
TPSA214.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.32
LogP ≤ 58.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid?
The IUPAC name of N-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid (CID 159080179) is N-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid.
What is the SMILES notation for N-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid?
The canonical SMILES for N-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid is CCC(=O)NC1=C/C(=N\c2ccc(N(CC)CC)cc2)C(C)=C(Cl)C1=O.CCC(=O)Nc1cc(Cl)c(C)c(Cl)c1O.CCN(CC)c1ccc(N)cc1.O=S(=O)(O)O.
What is the InChIKey of N-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid?
The InChIKey is JGPWUXVFNFJAGW-ZNYKECRDSA-N. The full InChI is InChI=1S/C20H24ClN3O2.C10H11Cl2NO2.C10H16N2.H2O4S/c1-5-18(25)23-17-12-16(13(4)19(21)20(17)26)22-14-8-10-15(11-9-14)24(6-2)7-3;1-3-8(14)13-7-4-6(11)5(2)9(12)10(7)15;1-3-12(4-2)10-7-5-9(11)6-8-10;1-5(2,3)4/h8-12H,5-7H2,1-4H3,(H,23,25);4,15H,3H2,1-2H3,(H,13,14);5-8H,3-4,11H2,1-2H3;(H2,1,2,3,4)/b22-16+;;;.
What are the key properties of N-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid?
N-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid has a molecular weight of 884.32 g/mol, XLogP of 8.93, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[4-(diethylamino)phenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]propanamide;N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide;4-N,4-N-diethylbenzene-1,4-diamine;sulfuric acid is sourced from PubChem (CID 159080179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).