N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide

C16H28N2O5S2 — CID 53361211

IUPACN'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)CCCS(=O)(=O)N(CC=C)C/C=C/CO
InChIInChI=1S/C16H28N2O5S2/c1-4-10-17(11-5-2)24(20,21)15-9-16-25(22,23)18(12-6-3)13-7-8-14-19/h4-8,19H,1-3,9-16H2/b8-7+
InChIKeyJCRRPOZBVIEKME-BQYQJAHWSA-N
MW392.54 g/mol
LogP0.75
Rot. Bonds15

About N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide

N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide (PubChem CID 53361211) has the molecular formula C16H28N2O5S2 and a molecular weight of 392.54 g/mol. Its IUPAC name is N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide.

Molecular Properties

Compound NameN'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide
PubChem CID53361211
Molecular FormulaC16H28N2O5S2
Molecular Weight392.54 g/mol
Exact Mass392.14
IUPAC NameN'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)CCCS(=O)(=O)N(CC=C)C/C=C/CO
InChIInChI=1S/C16H28N2O5S2/c1-4-10-17(11-5-2)24(20,21)15-9-16-25(22,23)18(12-6-3)13-7-8-14-19/h4-8,19H,1-3,9-16H2/b8-7+
InChIKeyJCRRPOZBVIEKME-BQYQJAHWSA-N
XLogP0.75
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide?
The IUPAC name of N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide (CID 53361211) is N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide.
What is the SMILES notation for N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide?
The canonical SMILES for N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide is C=CCN(CC=C)S(=O)(=O)CCCS(=O)(=O)N(CC=C)C/C=C/CO.
What is the InChIKey of N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide?
The InChIKey is JCRRPOZBVIEKME-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H28N2O5S2/c1-4-10-17(11-5-2)24(20,21)15-9-16-25(22,23)18(12-6-3)13-7-8-14-19/h4-8,19H,1-3,9-16H2/b8-7+.
What are the key properties of N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide?
N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide has a molecular weight of 392.54 g/mol, XLogP of 0.75, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-4-hydroxybut-2-enyl]-N,N,N'-tris(prop-2-enyl)propane-1,3-disulfonamide is sourced from PubChem (CID 53361211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).