5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium

C37H49NO9 — CID 160690259

IUPAC5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
SMILESCCCCc1ccc(C#Cc2ccc(C(CCCC)Oc3ccc(C(=O)O)c([O-])c3)cc2)cc1.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C30H32O4.C7H17NO5/c1-3-5-7-22-9-11-23(12-10-22)13-14-24-15-17-25(18-16-24)29(8-6-4-2)34-26-19-20-27(30(32)33)28(31)21-26;1-8-2-4(10)6(12)7(13)5(11)3-9/h9-12,15-21,29,31H,3-8H2,1-2H3,(H,32,33);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyRPHVIGPPBNXLDK-WZTVWXICSA-N
MW651.80 g/mol
LogP2.13
Rot. Bonds16

About 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium

5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium (PubChem CID 160690259) has the molecular formula C37H49NO9 and a molecular weight of 651.80 g/mol. Its IUPAC name is 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium.

Molecular Properties

Compound Name5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
PubChem CID160690259
Molecular FormulaC37H49NO9
Molecular Weight651.80 g/mol
Exact Mass651.34
IUPAC Name5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
SMILESCCCCc1ccc(C#Cc2ccc(C(CCCC)Oc3ccc(C(=O)O)c([O-])c3)cc2)cc1.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C30H32O4.C7H17NO5/c1-3-5-7-22-9-11-23(12-10-22)13-14-24-15-17-25(18-16-24)29(8-6-4-2)34-26-19-20-27(30(32)33)28(31)21-26;1-8-2-4(10)6(12)7(13)5(11)3-9/h9-12,15-21,29,31H,3-8H2,1-2H3,(H,32,33);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyRPHVIGPPBNXLDK-WZTVWXICSA-N
XLogP2.13
TPSA187.35 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 52.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;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-hydroxybenzoic acid
CID 67170884
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
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
2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide
CID 58721225
5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid
CID 69463957
[4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate
CID 177385008
2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid
CID 67865739
2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid
CID 67742911
(1R)-1-(4-methoxyphenyl)-3-(4-propylphenyl)prop-2-yn-1-ol
CID 102125831

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
The IUPAC name of 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) is 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium.
What is the SMILES notation for 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
The canonical SMILES for 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium is CCCCc1ccc(C#Cc2ccc(C(CCCC)Oc3ccc(C(=O)O)c([O-])c3)cc2)cc1.C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
The InChIKey is RPHVIGPPBNXLDK-WZTVWXICSA-N. The full InChI is InChI=1S/C30H32O4.C7H17NO5/c1-3-5-7-22-9-11-23(12-10-22)13-14-24-15-17-25(18-16-24)29(8-6-4-2)34-26-19-20-27(30(32)33)28(31)21-26;1-8-2-4(10)6(12)7(13)5(11)3-9/h9-12,15-21,29,31H,3-8H2,1-2H3,(H,32,33);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium?
5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium has a molecular weight of 651.80 g/mol, XLogP of 2.13, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium is sourced from PubChem (CID 160690259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).