2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid

C30H61NO10S — CID 158676054

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid
SMILESCCCCCCCCCCC(CCCCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C24H46O7S.C6H15NO3/c1-3-5-7-9-11-13-15-17-19-24(23(27)28,21(22(25)26)32(29,30)31)20-18-16-14-12-10-8-6-4-2;8-4-1-7(2-5-9)3-6-10/h21H,3-20H2,1-2H3,(H,25,26)(H,27,28)(H,29,30,31);8-10H,1-6H2
InChIKeyIENPLWWRIQGWBB-UHFFFAOYSA-N
MW627.88 g/mol
LogP4.73
Rot. Bonds28

About 2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid

2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid (PubChem CID 158676054) has the molecular formula C30H61NO10S and a molecular weight of 627.88 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid
PubChem CID158676054
Molecular FormulaC30H61NO10S
Molecular Weight627.88 g/mol
Exact Mass627.40
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid
SMILESCCCCCCCCCCC(CCCCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C24H46O7S.C6H15NO3/c1-3-5-7-9-11-13-15-17-19-24(23(27)28,21(22(25)26)32(29,30)31)20-18-16-14-12-10-8-6-4-2;8-4-1-7(2-5-9)3-6-10/h21H,3-20H2,1-2H3,(H,25,26)(H,27,28)(H,29,30,31);8-10H,1-6H2
InChIKeyIENPLWWRIQGWBB-UHFFFAOYSA-N
XLogP4.73
TPSA192.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.88
LogP ≤ 54.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
CID 87087473
CID 87087473
2-butyl-2-nonyl-3-sulfobutanedioic acid
CID 88777214
azane;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583
azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid
CID 173238893
azane;2,2-didodecyl-3-sulfobutanedioic acid
CID 173238883
(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid
CID 162308281
2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 22623553
2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid
CID 142735513
2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid
CID 173041865
1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid
CID 151900782
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid (CID 158676054) is 2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid is CCCCCCCCCCC(CCCCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid?
The InChIKey is IENPLWWRIQGWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O7S.C6H15NO3/c1-3-5-7-9-11-13-15-17-19-24(23(27)28,21(22(25)26)32(29,30)31)20-18-16-14-12-10-8-6-4-2;8-4-1-7(2-5-9)3-6-10/h21H,3-20H2,1-2H3,(H,25,26)(H,27,28)(H,29,30,31);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid has a molecular weight of 627.88 g/mol, XLogP of 4.73, 28 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid is sourced from PubChem (CID 158676054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).