4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid

C18H36N2O6S — CID 87478892

IUPAC4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCCCCCNC(=O)CC(C(=O)NC(C)O)S(=O)(=O)O
InChIInChI=1S/C18H36N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-19-17(22)14-16(27(24,25)26)18(23)20-15(2)21/h15-16,21H,3-14H2,1-2H3,(H,19,22)(H,20,23)(H,24,25,26)
InChIKeyZZPICWMUKSHNQT-UHFFFAOYSA-N
MW408.56 g/mol
LogP2.12
Rot. Bonds16

About 4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid

4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 87478892) has the molecular formula C18H36N2O6S and a molecular weight of 408.56 g/mol. Its IUPAC name is 4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid
PubChem CID87478892
Molecular FormulaC18H36N2O6S
Molecular Weight408.56 g/mol
Exact Mass408.23
IUPAC Name4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCCCCCNC(=O)CC(C(=O)NC(C)O)S(=O)(=O)O
InChIInChI=1S/C18H36N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-19-17(22)14-16(27(24,25)26)18(23)20-15(2)21/h15-16,21H,3-14H2,1-2H3,(H,19,22)(H,20,23)(H,24,25,26)
InChIKeyZZPICWMUKSHNQT-UHFFFAOYSA-N
XLogP2.12
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid (CID 87478892) is 4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid is CCCCCCCCCCCCNC(=O)CC(C(=O)NC(C)O)S(=O)(=O)O.
What is the InChIKey of 4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is ZZPICWMUKSHNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-19-17(22)14-16(27(24,25)26)18(23)20-15(2)21/h15-16,21H,3-14H2,1-2H3,(H,19,22)(H,20,23)(H,24,25,26).
What are the key properties of 4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid?
4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 408.56 g/mol, XLogP of 2.12, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 87478892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).