tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate

C38H49N5Na4O16S4 — CID 159521288

IUPACtetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate
SMILESCOc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1)C(CS(=O)(=O)[O-])CC(C)(C)N2CCCS(=O)(=O)[O-].COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])C(C)(C)CC2CS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H28N4O9S2.C16H25NO7S2.4Na/c1-22(2)13-15(14-37(32,33)34)18-11-19(24-23-16-5-7-17(8-6-16)26(27)28)21(35-3)12-20(18)25(22)9-4-10-36(29,30)31;1-16(2)10-12(11-26(21,22)23)14-6-5-13(24-3)9-15(14)17(16)7-4-8-25(18,19)20;;;;/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H,29,30,31)(H,32,33,34);5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,18,19,20)(H,21,22,23);;;;/q;;4*+1/p-4/b24-23+;;;;;
InChIKeyQYVINVGWNARDIE-ZPVFMVJFSA-J
MW1052.06 g/mol
LogP-7.16
Rot. Bonds17

About tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate

tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate (PubChem CID 159521288) has the molecular formula C38H49N5Na4O16S4 and a molecular weight of 1052.06 g/mol. Its IUPAC name is tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Nametetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate
PubChem CID159521288
Molecular FormulaC38H49N5Na4O16S4
Molecular Weight1052.06 g/mol
Exact Mass1051.16
IUPAC Nametetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate
SMILESCOc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1)C(CS(=O)(=O)[O-])CC(C)(C)N2CCCS(=O)(=O)[O-].COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])C(C)(C)CC2CS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H28N4O9S2.C16H25NO7S2.4Na/c1-22(2)13-15(14-37(32,33)34)18-11-19(24-23-16-5-7-17(8-6-16)26(27)28)21(35-3)12-20(18)25(22)9-4-10-36(29,30)31;1-16(2)10-12(11-26(21,22)23)14-6-5-13(24-3)9-15(14)17(16)7-4-8-25(18,19)20;;;;/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H,29,30,31)(H,32,33,34);5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,18,19,20)(H,21,22,23);;;;/q;;4*+1/p-4/b24-23+;;;;;
InChIKeyQYVINVGWNARDIE-ZPVFMVJFSA-J
XLogP-7.16
TPSA321.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.06
LogP ≤ 5-7.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate?
The IUPAC name of tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate (CID 159521288) is tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate.
What is the SMILES notation for tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate?
The canonical SMILES for tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate is COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1)C(CS(=O)(=O)[O-])CC(C)(C)N2CCCS(=O)(=O)[O-].COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])C(C)(C)CC2CS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate?
The InChIKey is QYVINVGWNARDIE-ZPVFMVJFSA-J. The full InChI is InChI=1S/C22H28N4O9S2.C16H25NO7S2.4Na/c1-22(2)13-15(14-37(32,33)34)18-11-19(24-23-16-5-7-17(8-6-16)26(27)28)21(35-3)12-20(18)25(22)9-4-10-36(29,30)31;1-16(2)10-12(11-26(21,22)23)14-6-5-13(24-3)9-15(14)17(16)7-4-8-25(18,19)20;;;;/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H,29,30,31)(H,32,33,34);5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,18,19,20)(H,21,22,23);;;;/q;;4*+1/p-4/b24-23+;;;;;.
What are the key properties of tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate?
tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate has a molecular weight of 1052.06 g/mol, XLogP of -7.16, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[7-methoxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate is sourced from PubChem (CID 159521288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).