dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline

C49H66Cl2N8O8S2 — CID 172939273

IUPACdichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1ccc(/N=N/C=C2\C=CN(C)c3ccccc32)cc1.CCC(CC)Nc1ccc(N(C)/N=C\c2cc[n+](C)c3ccccc23)cc1.COS(=O)(=O)OC.CS(=O)(=O)O[O-].ClCCl
InChIInChI=1S/C23H29N4.C22H26N4.C2H6O4S.CH2Cl2.CH4O4S/c1-5-19(6-2)25-20-11-13-21(14-12-20)27(4)24-17-18-15-16-26(3)23-10-8-7-9-22(18)23;1-4-18(5-2)24-19-10-12-20(13-11-19)25-23-16-17-14-15-26(3)22-9-7-6-8-21(17)22;1-5-7(3,4)6-2;2-1-3;1-6(3,4)5-2/h7-17,19,25H,5-6H2,1-4H3;6-16,18,24H,4-5H2,1-3H3;1-2H3;1H2;2H,1H3/q+1;;;;/p-1/b;17-16+,25-23+;;;
InChIKeyTYMQQOUWQBMAKK-FWNPYJLKSA-M
MW1030.15 g/mol
LogP10.29
Rot. Bonds16

About dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline

dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline (PubChem CID 172939273) has the molecular formula C49H66Cl2N8O8S2 and a molecular weight of 1030.15 g/mol. Its IUPAC name is dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline.

Molecular Properties

Compound Namedichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline
PubChem CID172939273
Molecular FormulaC49H66Cl2N8O8S2
Molecular Weight1030.15 g/mol
Exact Mass1028.38
IUPAC Namedichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1ccc(/N=N/C=C2\C=CN(C)c3ccccc32)cc1.CCC(CC)Nc1ccc(N(C)/N=C\c2cc[n+](C)c3ccccc23)cc1.COS(=O)(=O)OC.CS(=O)(=O)O[O-].ClCCl
InChIInChI=1S/C23H29N4.C22H26N4.C2H6O4S.CH2Cl2.CH4O4S/c1-5-19(6-2)25-20-11-13-21(14-12-20)27(4)24-17-18-15-16-26(3)23-10-8-7-9-22(18)23;1-4-18(5-2)24-19-10-12-20(13-11-19)25-23-16-17-14-15-26(3)22-9-7-6-8-21(17)22;1-5-7(3,4)6-2;2-1-3;1-6(3,4)5-2/h7-17,19,25H,5-6H2,1-4H3;6-16,18,24H,4-5H2,1-3H3;1-2H3;1H2;2H,1H3/q+1;;;;/p-1/b;17-16+,25-23+;;;
InChIKeyTYMQQOUWQBMAKK-FWNPYJLKSA-M
XLogP10.29
TPSA190.53 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.15
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline?
The IUPAC name of dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline (CID 172939273) is dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline.
What is the SMILES notation for dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline?
The canonical SMILES for dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline is CCC(CC)Nc1ccc(/N=N/C=C2\C=CN(C)c3ccccc32)cc1.CCC(CC)Nc1ccc(N(C)/N=C\c2cc[n+](C)c3ccccc23)cc1.COS(=O)(=O)OC.CS(=O)(=O)O[O-].ClCCl.
What is the InChIKey of dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline?
The InChIKey is TYMQQOUWQBMAKK-FWNPYJLKSA-M. The full InChI is InChI=1S/C23H29N4.C22H26N4.C2H6O4S.CH2Cl2.CH4O4S/c1-5-19(6-2)25-20-11-13-21(14-12-20)27(4)24-17-18-15-16-26(3)23-10-8-7-9-22(18)23;1-4-18(5-2)24-19-10-12-20(13-11-19)25-23-16-17-14-15-26(3)22-9-7-6-8-21(17)22;1-5-7(3,4)6-2;2-1-3;1-6(3,4)5-2/h7-17,19,25H,5-6H2,1-4H3;6-16,18,24H,4-5H2,1-3H3;1-2H3;1H2;2H,1H3/q+1;;;;/p-1/b;17-16+,25-23+;;;.
What are the key properties of dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline?
dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline has a molecular weight of 1030.15 g/mol, XLogP of 10.29, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;dimethyl sulfate;methanesulfonoperoxoate;4-N-methyl-4-N-[(Z)-(1-methylquinolin-1-ium-4-yl)methylideneamino]-1-N-pentan-3-ylbenzene-1,4-diamine;4-[[(E)-(1-methylquinolin-4-ylidene)methyl]diazenyl]-N-pentan-3-ylaniline is sourced from PubChem (CID 172939273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).