sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride

C26H49N2NaO9S — CID 173398548

IUPACsodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)C(CC(N)=O)S(=O)(=O)O)C(CC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C26H48N2O9S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(21(26(33)34)19-24(30)31)25(32)22(20-23(27)29)38(35,36)37;;/h21-22H,2-20H2,1H3,(H2,27,29)(H,30,31)(H,33,34)(H,35,36,37);;/q;+1;-1
InChIKeyYASGRYLKKPUKMN-UHFFFAOYSA-N
MW588.74 g/mol
LogP1.25
Rot. Bonds25

About sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride

sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride (PubChem CID 173398548) has the molecular formula C26H49N2NaO9S and a molecular weight of 588.74 g/mol. Its IUPAC name is sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride.

Molecular Properties

Compound Namesodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride
PubChem CID173398548
Molecular FormulaC26H49N2NaO9S
Molecular Weight588.74 g/mol
Exact Mass588.31
IUPAC Namesodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)C(CC(N)=O)S(=O)(=O)O)C(CC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C26H48N2O9S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(21(26(33)34)19-24(30)31)25(32)22(20-23(27)29)38(35,36)37;;/h21-22H,2-20H2,1H3,(H2,27,29)(H,30,31)(H,33,34)(H,35,36,37);;/q;+1;-1
InChIKeyYASGRYLKKPUKMN-UHFFFAOYSA-N
XLogP1.25
TPSA192.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.74
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid
CID 122459715
dodecanamide;2-sulfobutanedioic acid
CID 22635291
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
2-[octadecyl-(2-sulfooxybenzoyl)amino]butanedioic acid
CID 140867778
disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid
CID 173009951
sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride
CID 174643431
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922

Frequently Asked Questions

What is the IUPAC name of sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride?
The IUPAC name of sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride (CID 173398548) is sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride.
What is the SMILES notation for sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride?
The canonical SMILES for sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride is CCCCCCCCCCCCCCCCCCN(C(=O)C(CC(N)=O)S(=O)(=O)O)C(CC(=O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride?
The InChIKey is YASGRYLKKPUKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O9S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(21(26(33)34)19-24(30)31)25(32)22(20-23(27)29)38(35,36)37;;/h21-22H,2-20H2,1H3,(H2,27,29)(H,30,31)(H,33,34)(H,35,36,37);;/q;+1;-1.
What are the key properties of sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride?
sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride has a molecular weight of 588.74 g/mol, XLogP of 1.25, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride is sourced from PubChem (CID 173398548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).