sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate

C25H26N3NaO7S — CID 157164578

IUPACsodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate
SMILESCOc1cc(N)ccc1C.COc1cc2ncccc2cc1C.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C11H11NO.C8H11NO.C6H5NO5S.Na/c1-8-6-9-4-3-5-12-10(9)7-11(8)13-2;1-6-3-4-7(9)5-8(6)10-2;8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h3-7H,1-2H3;3-5H,9H2,1-2H3;1-4H,(H,10,11,12);/q;;;+1/p-1
InChIKeyAMTKTKKDGATNHQ-UHFFFAOYSA-M
MW535.55 g/mol
LogP1.64
Rot. Bonds4

About sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate

sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate (PubChem CID 157164578) has the molecular formula C25H26N3NaO7S and a molecular weight of 535.55 g/mol. Its IUPAC name is sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate.

Molecular Properties

Compound Namesodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate
PubChem CID157164578
Molecular FormulaC25H26N3NaO7S
Molecular Weight535.55 g/mol
Exact Mass535.14
IUPAC Namesodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate
SMILESCOc1cc(N)ccc1C.COc1cc2ncccc2cc1C.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C11H11NO.C8H11NO.C6H5NO5S.Na/c1-8-6-9-4-3-5-12-10(9)7-11(8)13-2;1-6-3-4-7(9)5-8(6)10-2;8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h3-7H,1-2H3;3-5H,9H2,1-2H3;1-4H,(H,10,11,12);/q;;;+1/p-1
InChIKeyAMTKTKKDGATNHQ-UHFFFAOYSA-M
XLogP1.64
TPSA157.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

silver 3-nitrobenzenesulfonate
CID 139842266
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 3333042
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
4-methoxy-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide
CID 94618191
quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
N-(2-methyl-5-nitrophenyl)quinoline-8-sulfonamide
CID 4307070
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
CID 19774325
3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium
CID 159399081

Frequently Asked Questions

What is the IUPAC name of sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate?
The IUPAC name of sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate (CID 157164578) is sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate.
What is the SMILES notation for sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate?
The canonical SMILES for sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate is COc1cc(N)ccc1C.COc1cc2ncccc2cc1C.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate?
The InChIKey is AMTKTKKDGATNHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO.C8H11NO.C6H5NO5S.Na/c1-8-6-9-4-3-5-12-10(9)7-11(8)13-2;1-6-3-4-7(9)5-8(6)10-2;8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h3-7H,1-2H3;3-5H,9H2,1-2H3;1-4H,(H,10,11,12);/q;;;+1/p-1.
What are the key properties of sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate?
sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate has a molecular weight of 535.55 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate is sourced from PubChem (CID 157164578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).