tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate

C71H91N8Na4O20S3+ — CID 160873335

IUPACtetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate
SMILESCC1(C)CC(CS(=O)(=O)[O-])c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)cc2N1CCCC(=O)[O-].CCC1CC(C)(C)[N+](CCCOC=O)=c2cc3c(cc21)=Nc1cc2c(cc1O3)N(CCCC(=O)O)C(C)(C)CC2CS(=O)(=O)[O-].CCCCN1c2cc(O)ccc2C(CS(=O)(=O)[O-])CC1(C)C.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C33H43N3O8S.C22H26N4O8S.C16H25NO4S.4Na/c1-6-21-17-32(2,3)36(11-8-12-43-20-37)27-15-29-25(13-23(21)27)34-26-14-24-22(19-45(40,41)42)18-33(4,5)35(10-7-9-31(38)39)28(24)16-30(26)44-29;1-22(2)12-14(13-35(32,33)34)17-10-18(24-23-15-5-7-16(8-6-15)26(30)31)20(27)11-19(17)25(22)9-3-4-21(28)29;1-4-5-8-17-15-9-13(18)6-7-14(15)12(10-16(17,2)3)11-22(19,20)21;;;;/h13-16,20-22H,6-12,17-19H2,1-5H3,(H-,38,39,40,41,42);5-8,10-11,14,27H,3-4,9,12-13H2,1-2H3,(H,28,29)(H,32,33,34);6-7,9,12,18H,4-5,8,10-11H2,1-3H3,(H,19,20,21);;;;/q;;;4*+1/p-3/b;24-23+;;;;;
InChIKeySMAXJRJYGMUZBA-OSISRWFYSA-K
MW1564.71 g/mol
LogP-2.35
Rot. Bonds26

About tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate

tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate (PubChem CID 160873335) has the molecular formula C71H91N8Na4O20S3+ and a molecular weight of 1564.71 g/mol. Its IUPAC name is tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate.

Molecular Properties

Compound Nametetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate
PubChem CID160873335
Molecular FormulaC71H91N8Na4O20S3+
Molecular Weight1564.71 g/mol
Exact Mass1563.51
IUPAC Nametetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate
SMILESCC1(C)CC(CS(=O)(=O)[O-])c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)cc2N1CCCC(=O)[O-].CCC1CC(C)(C)[N+](CCCOC=O)=c2cc3c(cc21)=Nc1cc2c(cc1O3)N(CCCC(=O)O)C(C)(C)CC2CS(=O)(=O)[O-].CCCCN1c2cc(O)ccc2C(CS(=O)(=O)[O-])CC1(C)C.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C33H43N3O8S.C22H26N4O8S.C16H25NO4S.4Na/c1-6-21-17-32(2,3)36(11-8-12-43-20-37)27-15-29-25(13-23(21)27)34-26-14-24-22(19-45(40,41)42)18-33(4,5)35(10-7-9-31(38)39)28(24)16-30(26)44-29;1-22(2)12-14(13-35(32,33)34)17-10-18(24-23-15-5-7-16(8-6-15)26(30)31)20(27)11-19(17)25(22)9-3-4-21(28)29;1-4-5-8-17-15-9-13(18)6-7-14(15)12(10-16(17,2)3)11-22(19,20)21;;;;/h13-16,20-22H,6-12,17-19H2,1-5H3,(H-,38,39,40,41,42);5-8,10-11,14,27H,3-4,9,12-13H2,1-2H3,(H,28,29)(H,32,33,34);6-7,9,12,18H,4-5,8,10-11H2,1-3H3,(H,19,20,21);;;;/q;;;4*+1/p-3/b;24-23+;;;;;
InChIKeySMAXJRJYGMUZBA-OSISRWFYSA-K
XLogP-2.35
TPSA417.97 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001564.71
LogP ≤ 5-2.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate?
The IUPAC name of tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate (CID 160873335) is tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate.
What is the SMILES notation for tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate?
The canonical SMILES for tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate is CC1(C)CC(CS(=O)(=O)[O-])c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)cc2N1CCCC(=O)[O-].CCC1CC(C)(C)[N+](CCCOC=O)=c2cc3c(cc21)=Nc1cc2c(cc1O3)N(CCCC(=O)O)C(C)(C)CC2CS(=O)(=O)[O-].CCCCN1c2cc(O)ccc2C(CS(=O)(=O)[O-])CC1(C)C.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate?
The InChIKey is SMAXJRJYGMUZBA-OSISRWFYSA-K. The full InChI is InChI=1S/C33H43N3O8S.C22H26N4O8S.C16H25NO4S.4Na/c1-6-21-17-32(2,3)36(11-8-12-43-20-37)27-15-29-25(13-23(21)27)34-26-14-24-22(19-45(40,41)42)18-33(4,5)35(10-7-9-31(38)39)28(24)16-30(26)44-29;1-22(2)12-14(13-35(32,33)34)17-10-18(24-23-15-5-7-16(8-6-15)26(30)31)20(27)11-19(17)25(22)9-3-4-21(28)29;1-4-5-8-17-15-9-13(18)6-7-14(15)12(10-16(17,2)3)11-22(19,20)21;;;;/h13-16,20-22H,6-12,17-19H2,1-5H3,(H-,38,39,40,41,42);5-8,10-11,14,27H,3-4,9,12-13H2,1-2H3,(H,28,29)(H,32,33,34);6-7,9,12,18H,4-5,8,10-11H2,1-3H3,(H,19,20,21);;;;/q;;;4*+1/p-3/b;24-23+;;;;;.
What are the key properties of tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate?
tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate has a molecular weight of 1564.71 g/mol, XLogP of -2.35, 26 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;(1-butyl-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-4-yl)methanesulfonate;[6-(3-carboxypropyl)-17-ethyl-20-(3-formyloxypropyl)-7,7,19,19-tetramethyl-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-9-yl]methanesulfonate;4-[7-hydroxy-2,2-dimethyl-6-[(4-nitrophenyl)diazenyl]-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]butanoate is sourced from PubChem (CID 160873335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).