disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate

C41H72N2Na2O17S2 — CID 161171783

IUPACdisodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate
SMILESC.C.C.CC(=O)O.CC=O.CCCCCCCCC(=O)NCC(=O)O.CCCCCCCCC(=O)NCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.O.O=S(=O)([O-])c1ccc(O)cc1.[Na+].[Na+]
InChIInChI=1S/C17H25NO6S.C11H21NO3.C6H6O4S.C2H4O2.C2H4O.3CH4.2Na.H2O/c1-2-3-4-5-6-7-8-16(19)18-13-17(20)24-14-9-11-15(12-10-14)25(21,22)23;1-2-3-4-5-6-7-8-10(13)12-9-11(14)15;7-5-1-3-6(4-2-5)11(8,9)10;1-2(3)4;1-2-3;;;;;;/h9-12H,2-8,13H2,1H3,(H,18,19)(H,21,22,23);2-9H2,1H3,(H,12,13)(H,14,15);1-4,7H,(H,8,9,10);1H3,(H,3,4);2H,1H3;3*1H4;;;1H2/q;;;;;;;;2*+1;/p-2
InChIKeyFCQWCPNPJRMIOM-UHFFFAOYSA-L
MW975.14 g/mol
LogP-0.02
Rot. Bonds21

About disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate

disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate (PubChem CID 161171783) has the molecular formula C41H72N2Na2O17S2 and a molecular weight of 975.14 g/mol. Its IUPAC name is disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate.

Molecular Properties

Compound Namedisodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate
PubChem CID161171783
Molecular FormulaC41H72N2Na2O17S2
Molecular Weight975.14 g/mol
Exact Mass974.41
IUPAC Namedisodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate
SMILESC.C.C.CC(=O)O.CC=O.CCCCCCCCC(=O)NCC(=O)O.CCCCCCCCC(=O)NCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.O.O=S(=O)([O-])c1ccc(O)cc1.[Na+].[Na+]
InChIInChI=1S/C17H25NO6S.C11H21NO3.C6H6O4S.C2H4O2.C2H4O.3CH4.2Na.H2O/c1-2-3-4-5-6-7-8-16(19)18-13-17(20)24-14-9-11-15(12-10-14)25(21,22)23;1-2-3-4-5-6-7-8-10(13)12-9-11(14)15;7-5-1-3-6(4-2-5)11(8,9)10;1-2(3)4;1-2-3;;;;;;/h9-12H,2-8,13H2,1H3,(H,18,19)(H,21,22,23);2-9H2,1H3,(H,12,13)(H,14,15);1-4,7H,(H,8,9,10);1H3,(H,3,4);2H,1H3;3*1H4;;;1H2/q;;;;;;;;2*+1;/p-2
InChIKeyFCQWCPNPJRMIOM-UHFFFAOYSA-L
XLogP-0.02
TPSA342.30 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.14
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
CID 23682249
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate
CID 157255352
sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
CID 110193239
sodium;2-(hexadecanoylamino)acetic acid;hydride
CID 173207705
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
sodium 4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonate
CID 21129186
phenyl 6-(decanoylamino)hexanoate;sulfuric acid
CID 23211099
(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
CID 175020107
sodium;hydride;methyl 2-(dodecanoylamino)acetate
CID 175291448
potassium;hydride;2-(octadecanoylamino)acetic acid
CID 174739574

Frequently Asked Questions

What is the IUPAC name of disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate?
The IUPAC name of disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate (CID 161171783) is disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate.
What is the SMILES notation for disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate?
The canonical SMILES for disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate is C.C.C.CC(=O)O.CC=O.CCCCCCCCC(=O)NCC(=O)O.CCCCCCCCC(=O)NCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.O.O=S(=O)([O-])c1ccc(O)cc1.[Na+].[Na+].
What is the InChIKey of disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate?
The InChIKey is FCQWCPNPJRMIOM-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H25NO6S.C11H21NO3.C6H6O4S.C2H4O2.C2H4O.3CH4.2Na.H2O/c1-2-3-4-5-6-7-8-16(19)18-13-17(20)24-14-9-11-15(12-10-14)25(21,22)23;1-2-3-4-5-6-7-8-10(13)12-9-11(14)15;7-5-1-3-6(4-2-5)11(8,9)10;1-2(3)4;1-2-3;;;;;;/h9-12H,2-8,13H2,1H3,(H,18,19)(H,21,22,23);2-9H2,1H3,(H,12,13)(H,14,15);1-4,7H,(H,8,9,10);1H3,(H,3,4);2H,1H3;3*1H4;;;1H2/q;;;;;;;;2*+1;/p-2.
What are the key properties of disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate?
disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate has a molecular weight of 975.14 g/mol, XLogP of -0.02, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate is sourced from PubChem (CID 161171783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).