disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride

C30H45NNa2O5S — CID 173412045

IUPACdisodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride
SMILESCCCCCCCCCc1ccc(C(Sc2cccc(NCCC(=O)O)c2)C(O)CCCC(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C30H43NO5S.2Na.2H/c1-2-3-4-5-6-7-8-11-23-16-18-24(19-17-23)30(27(32)14-10-15-28(33)34)37-26-13-9-12-25(22-26)31-21-20-29(35)36;;;;/h9,12-13,16-19,22,27,30-32H,2-8,10-11,14-15,20-21H2,1H3,(H,33,34)(H,35,36);;;;/q;2*+1;2*-1
InChIKeyGUOMCXSTUUXNBX-UHFFFAOYSA-N
MW577.74 g/mol
LogP1.55
Rot. Bonds20

About disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride

disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride (PubChem CID 173412045) has the molecular formula C30H45NNa2O5S and a molecular weight of 577.74 g/mol. Its IUPAC name is disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride.

Molecular Properties

Compound Namedisodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride
PubChem CID173412045
Molecular FormulaC30H45NNa2O5S
Molecular Weight577.74 g/mol
Exact Mass577.28
IUPAC Namedisodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride
SMILESCCCCCCCCCc1ccc(C(Sc2cccc(NCCC(=O)O)c2)C(O)CCCC(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C30H43NO5S.2Na.2H/c1-2-3-4-5-6-7-8-11-23-16-18-24(19-17-23)30(27(32)14-10-15-28(33)34)37-26-13-9-12-25(22-26)31-21-20-29(35)36;;;;/h9,12-13,16-19,22,27,30-32H,2-8,10-11,14-15,20-21H2,1H3,(H,33,34)(H,35,36);;;;/q;2*+1;2*-1
InChIKeyGUOMCXSTUUXNBX-UHFFFAOYSA-N
XLogP1.55
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.74
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;6-[3-[carboxymethyl(formyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride
CID 173412152
methyl 6-[3-[(2-cyanoacetyl)amino]phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoate
CID 70413188
disodium;3-[[5-carboxy-2-hydroxy-1-(4-nonylphenyl)pentyl]sulfanylmethyl]benzoic acid;hydride
CID 173412165
disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride
CID 173402116
(5R)-5-(4-butylphenyl)-5-hydroxypentanoic acid
CID 28931398
2-(4-nonylphenyl)octanedioic acid
CID 139433835
5-hydroxy-5-(4-propylphenyl)pentanoic acid
CID 43117855
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
3-(4-nonylphenyl)sulfanylpropanoic acid
CID 71334384
(Z,5S,6R)-6-[[3-[(E)-2-carboxyethenyl]phenyl]methylsulfanyl]-9-(4-heptylphenyl)-5-hydroxynon-7-enoic acid
CID 14015592
(5R,6R)-5-hydroxy-8-phenyl-6-phenylsulfanyloctanoic acid
CID 13105333
(9R,10S)-10-anilino-9-hydroxyoctadecanoic acid
CID 98129974

Frequently Asked Questions

What is the IUPAC name of disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride?
The IUPAC name of disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride (CID 173412045) is disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride.
What is the SMILES notation for disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride?
The canonical SMILES for disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride is CCCCCCCCCc1ccc(C(Sc2cccc(NCCC(=O)O)c2)C(O)CCCC(=O)O)cc1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride?
The InChIKey is GUOMCXSTUUXNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO5S.2Na.2H/c1-2-3-4-5-6-7-8-11-23-16-18-24(19-17-23)30(27(32)14-10-15-28(33)34)37-26-13-9-12-25(22-26)31-21-20-29(35)36;;;;/h9,12-13,16-19,22,27,30-32H,2-8,10-11,14-15,20-21H2,1H3,(H,33,34)(H,35,36);;;;/q;2*+1;2*-1.
What are the key properties of disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride?
disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride has a molecular weight of 577.74 g/mol, XLogP of 1.55, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-[3-(2-carboxyethylamino)phenyl]sulfanyl-5-hydroxy-6-(4-nonylphenyl)hexanoic acid;hydride is sourced from PubChem (CID 173412045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).