sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide

C74H94BrNNaO7- — CID 160617310

IUPACsodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide
SMILESC=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.C=C(c1ccc(C(=O)OC)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC.Cc1cc2c(cc1C(O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.[Br-].[NH2-].[Na+]
InChIInChI=1S/C25H30O2.C24H28O2.C23H28O3.C2H6.BrH.H2N.Na/c1-16-14-21-22(25(5,6)13-12-24(21,3)4)15-20(16)17(2)18-8-10-19(11-9-18)23(26)27-7;1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26;1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24)15-6-8-16(9-7-15)21(25)26;1-2;;;/h8-11,14-15H,2,12-13H2,1,3-7H3;7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26);6-9,12-13,20,24H,10-11H2,1-5H3,(H,25,26);1-2H3;1H;1H2;/q;;;;;-1;+1/p-1
InChIKeyHRXDMAVFGSJJKC-UHFFFAOYSA-M
MW1212.46 g/mol
LogP13.17
Rot. Bonds9

About sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide

sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide (PubChem CID 160617310) has the molecular formula C74H94BrNNaO7- and a molecular weight of 1212.46 g/mol. Its IUPAC name is sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide.

Molecular Properties

Compound Namesodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide
PubChem CID160617310
Molecular FormulaC74H94BrNNaO7-
Molecular Weight1212.46 g/mol
Exact Mass1210.61
IUPAC Namesodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide
SMILESC=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.C=C(c1ccc(C(=O)OC)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC.Cc1cc2c(cc1C(O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.[Br-].[NH2-].[Na+]
InChIInChI=1S/C25H30O2.C24H28O2.C23H28O3.C2H6.BrH.H2N.Na/c1-16-14-21-22(25(5,6)13-12-24(21,3)4)15-20(16)17(2)18-8-10-19(11-9-18)23(26)27-7;1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26;1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24)15-6-8-16(9-7-15)21(25)26;1-2;;;/h8-11,14-15H,2,12-13H2,1,3-7H3;7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26);6-9,12-13,20,24H,10-11H2,1-5H3,(H,25,26);1-2H3;1H;1H2;/q;;;;;-1;+1/p-1
InChIKeyHRXDMAVFGSJJKC-UHFFFAOYSA-M
XLogP13.17
TPSA154.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.46
LogP ≤ 513.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide with MolForge

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Related Compounds

4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 21185946
4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 146820581
(4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 20707155
methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate
CID 152899040
methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate
CID 160739744
lithium;4-[1-(1-fluoro-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;methyl 4-[1-(1-fluoro-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;hydroxide
CID 163809023
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid
CID 118343110
5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 10269289
1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid
CID 159113507
4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid
CID 18614954
N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 175159215

Frequently Asked Questions

What is the IUPAC name of sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide?
The IUPAC name of sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide (CID 160617310) is sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide.
What is the SMILES notation for sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide?
The canonical SMILES for sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide is C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.C=C(c1ccc(C(=O)OC)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC.Cc1cc2c(cc1C(O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.[Br-].[NH2-].[Na+].
What is the InChIKey of sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide?
The InChIKey is HRXDMAVFGSJJKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30O2.C24H28O2.C23H28O3.C2H6.BrH.H2N.Na/c1-16-14-21-22(25(5,6)13-12-24(21,3)4)15-20(16)17(2)18-8-10-19(11-9-18)23(26)27-7;1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26;1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24)15-6-8-16(9-7-15)21(25)26;1-2;;;/h8-11,14-15H,2,12-13H2,1,3-7H3;7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26);6-9,12-13,20,24H,10-11H2,1-5H3,(H,25,26);1-2H3;1H;1H2;/q;;;;;-1;+1/p-1.
What are the key properties of sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide?
sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide has a molecular weight of 1212.46 g/mol, XLogP of 13.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide is sourced from PubChem (CID 160617310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).