1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate

C14H32NO10PS2 — CID 123349356

IUPAC1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate
SMILESCCOP(=O)(OCC)OCCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)ONC
InChIInChI=1S/C14H32NO10PS2/c1-6-21-26(16,22-7-2)23-10-9-14(3,4)13-24-27(17,18)11-8-12-28(19,20)25-15-5/h15H,6-13H2,1-5H3
InChIKeyCADQMSWUARUGOJ-UHFFFAOYSA-N
MW469.52 g/mol
LogP1.82
Rot. Bonds17

About 1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate

1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate (PubChem CID 123349356) has the molecular formula C14H32NO10PS2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate.

Molecular Properties

Compound Name1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate
PubChem CID123349356
Molecular FormulaC14H32NO10PS2
Molecular Weight469.52 g/mol
Exact Mass469.12
IUPAC Name1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate
SMILESCCOP(=O)(OCC)OCCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)ONC
InChIInChI=1S/C14H32NO10PS2/c1-6-21-26(16,22-7-2)23-10-9-14(3,4)13-24-27(17,18)11-8-12-28(19,20)25-15-5/h15H,6-13H2,1-5H3
InChIKeyCADQMSWUARUGOJ-UHFFFAOYSA-N
XLogP1.82
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate?
The IUPAC name of 1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate (CID 123349356) is 1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate.
What is the SMILES notation for 1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate?
The canonical SMILES for 1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate is CCOP(=O)(OCC)OCCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)ONC.
What is the InChIKey of 1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate?
The InChIKey is CADQMSWUARUGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32NO10PS2/c1-6-21-26(16,22-7-2)23-10-9-14(3,4)13-24-27(17,18)11-8-12-28(19,20)25-15-5/h15H,6-13H2,1-5H3.
What are the key properties of 1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate?
1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate has a molecular weight of 469.52 g/mol, XLogP of 1.82, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-diethoxyphosphoryloxy-2,2-dimethylbutyl) 3-O-(methylamino) propane-1,3-disulfonate is sourced from PubChem (CID 123349356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).