12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate

C24H45N3O6S — CID 90816132

IUPAC12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate
SMILESCC(O)NC(CCCCCCCCCCCOS(=O)(=O)c1ccccc1)(NC(C)O)NC(C)O
InChIInChI=1S/C24H45N3O6S/c1-20(28)25-24(26-21(2)29,27-22(3)30)18-14-9-7-5-4-6-8-10-15-19-33-34(31,32)23-16-12-11-13-17-23/h11-13,16-17,20-22,25-30H,4-10,14-15,18-19H2,1-3H3
InChIKeyNDHZBIFIJIMJCX-UHFFFAOYSA-N
MW503.71 g/mol
LogP2.73
Rot. Bonds20

About 12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate

12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate (PubChem CID 90816132) has the molecular formula C24H45N3O6S and a molecular weight of 503.71 g/mol. Its IUPAC name is 12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate.

Molecular Properties

Compound Name12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate
PubChem CID90816132
Molecular FormulaC24H45N3O6S
Molecular Weight503.71 g/mol
Exact Mass503.30
IUPAC Name12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate
SMILESCC(O)NC(CCCCCCCCCCCOS(=O)(=O)c1ccccc1)(NC(C)O)NC(C)O
InChIInChI=1S/C24H45N3O6S/c1-20(28)25-24(26-21(2)29,27-22(3)30)18-14-9-7-5-4-6-8-10-15-19-33-34(31,32)23-16-12-11-13-17-23/h11-13,16-17,20-22,25-30H,4-10,14-15,18-19H2,1-3H3
InChIKeyNDHZBIFIJIMJCX-UHFFFAOYSA-N
XLogP2.73
TPSA140.15 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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_1', 'substructure': 'N/A'}

Analyze 12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate?
The IUPAC name of 12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate (CID 90816132) is 12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate.
What is the SMILES notation for 12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate?
The canonical SMILES for 12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate is CC(O)NC(CCCCCCCCCCCOS(=O)(=O)c1ccccc1)(NC(C)O)NC(C)O.
What is the InChIKey of 12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate?
The InChIKey is NDHZBIFIJIMJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O6S/c1-20(28)25-24(26-21(2)29,27-22(3)30)18-14-9-7-5-4-6-8-10-15-19-33-34(31,32)23-16-12-11-13-17-23/h11-13,16-17,20-22,25-30H,4-10,14-15,18-19H2,1-3H3.
What are the key properties of 12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate?
12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate has a molecular weight of 503.71 g/mol, XLogP of 2.73, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,12-tris(1-hydroxyethylamino)dodecyl benzenesulfonate is sourced from PubChem (CID 90816132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).