2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid

C26H53NO10S — CID 175338584

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)S(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C20H38O7S.C6H15NO3/c1-16(2)11-7-5-9-13-26-19(21)15-18(28(23,24)25)20(22)27-14-10-6-8-12-17(3)4;8-4-1-7(2-5-9)3-6-10/h16-18H,5-15H2,1-4H3,(H,23,24,25);8-10H,1-6H2
InChIKeyKAXHVIJJRUVWOD-UHFFFAOYSA-N
MW571.77 g/mol
LogP2.42
Rot. Bonds22

About 2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid

2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 175338584) has the molecular formula C26H53NO10S and a molecular weight of 571.77 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid
PubChem CID175338584
Molecular FormulaC26H53NO10S
Molecular Weight571.77 g/mol
Exact Mass571.34
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)S(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C20H38O7S.C6H15NO3/c1-16(2)11-7-5-9-13-26-19(21)15-18(28(23,24)25)20(22)27-14-10-6-8-12-17(3)4;8-4-1-7(2-5-9)3-6-10/h16-18H,5-15H2,1-4H3,(H,23,24,25);8-10H,1-6H2
InChIKeyKAXHVIJJRUVWOD-UHFFFAOYSA-N
XLogP2.42
TPSA170.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.77
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid with MolForge

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Related Compounds

CID 158742503
CID 158742503
disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid
CID 174741661
azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
CID 159705596
CID 172702360
CID 172702360
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
6-methylheptyl 2-hydroxyacetate
CID 139509874
CID 87803052
CID 87803052
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid
CID 22463796
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid (CID 175338584) is 2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid is CC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)S(=O)(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is KAXHVIJJRUVWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.C6H15NO3/c1-16(2)11-7-5-9-13-26-19(21)15-18(28(23,24)25)20(22)27-14-10-6-8-12-17(3)4;8-4-1-7(2-5-9)3-6-10/h16-18H,5-15H2,1-4H3,(H,23,24,25);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 571.77 g/mol, XLogP of 2.42, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 175338584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).