2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium

C41H56N2O9 — CID 157298219

IUPAC2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
SMILESCCCCCCc1ccc(C#Cc2ccc(N(Cc3ccc(C(=O)O)c([O-])c3)C(=O)CC(C)(C)C)cc2)cc1.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C34H39NO4.C7H17NO5/c1-5-6-7-8-9-25-10-12-26(13-11-25)14-15-27-16-19-29(20-17-27)35(32(37)23-34(2,3)4)24-28-18-21-30(33(38)39)31(36)22-28;1-8-2-4(10)6(12)7(13)5(11)3-9/h10-13,16-22,36H,5-9,23-24H2,1-4H3,(H,38,39);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyBBOYKZIZPOTDDK-WZTVWXICSA-N
MW720.90 g/mol
LogP2.57
Rot. Bonds16

About 2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium

2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium (PubChem CID 157298219) has the molecular formula C41H56N2O9 and a molecular weight of 720.90 g/mol. Its IUPAC name is 2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium.

Molecular Properties

Compound Name2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
PubChem CID157298219
Molecular FormulaC41H56N2O9
Molecular Weight720.90 g/mol
Exact Mass720.40
IUPAC Name2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
SMILESCCCCCCc1ccc(C#Cc2ccc(N(Cc3ccc(C(=O)O)c([O-])c3)C(=O)CC(C)(C)C)cc2)cc1.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C34H39NO4.C7H17NO5/c1-5-6-7-8-9-25-10-12-26(13-11-25)14-15-27-16-19-29(20-17-27)35(32(37)23-34(2,3)4)24-28-18-21-30(33(38)39)31(36)22-28;1-8-2-4(10)6(12)7(13)5(11)3-9/h10-13,16-22,36H,5-9,23-24H2,1-4H3,(H,38,39);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyBBOYKZIZPOTDDK-WZTVWXICSA-N
XLogP2.57
TPSA198.43 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 52.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium with MolForge

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Related Compounds

5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
CID 160690259
5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
CID 158701175
sodium 2-carboxy-5-octylphenolate
CID 101311118
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329
sodium 2-carboxy-5-hexylphenolate
CID 101311048
4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid
CID 70973651
5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11607133
2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide
CID 58721225
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 11180816
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
CID 11341912
2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11527486
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
The IUPAC name of 2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium (CID 157298219) is 2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium.
What is the SMILES notation for 2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
The canonical SMILES for 2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium is CCCCCCc1ccc(C#Cc2ccc(N(Cc3ccc(C(=O)O)c([O-])c3)C(=O)CC(C)(C)C)cc2)cc1.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
The InChIKey is BBOYKZIZPOTDDK-WZTVWXICSA-N. The full InChI is InChI=1S/C34H39NO4.C7H17NO5/c1-5-6-7-8-9-25-10-12-26(13-11-25)14-15-27-16-19-29(20-17-27)35(32(37)23-34(2,3)4)24-28-18-21-30(33(38)39)31(36)22-28;1-8-2-4(10)6(12)7(13)5(11)3-9/h10-13,16-22,36H,5-9,23-24H2,1-4H3,(H,38,39);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium has a molecular weight of 720.90 g/mol, XLogP of 2.57, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium is sourced from PubChem (CID 157298219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).