N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one

C42H74N2O6S — CID 44625773

About N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one

N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 44625773) has the molecular formula C42H74N2O6S and a molecular weight of 735.13 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one
• PubChem CID: 44625773
• Molecular Formula: C42H74N2O6S
• Molecular Weight: 735.13 g/mol
• Exact Mass: 734.53
• IUPAC Name: N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one
• SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC.O=C1NS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C35H69NO3.C7H5NO3S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39);1-4H,(H,8,9)/b30-28+;/t33-,34+;/m0./s1
• InChIKey: KNKVLEXKHMCSDM-YKFPZJRISA-N
• XLogP: 10.07
• TPSA: 132.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.13
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one?

The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one (CID 44625773) is N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one.

What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one?

The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one is CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC.O=C1NS(=O)(=O)c2ccccc21.

What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one?

The InChIKey is KNKVLEXKHMCSDM-YKFPZJRISA-N. The full InChI is InChI=1S/C35H69NO3.C7H5NO3S/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39);1-4H,(H,8,9)/b30-28+;/t33-,34+;/m0./s1.

What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one?

N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 735.13 g/mol, XLogP of 10.07, 31 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadecanamide;1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 44625773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).