bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium

C58H100NO7S+ — CID 59895670

IUPACbis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium
SMILESCCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OCC[NH+](CCOC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C58H99NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-57(60)65-54-51-59(53-56-67(62,63)64)52-55-66-58(61)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26,35-56H2,1-2H3,(H,62,63,64)/p+1
InChIKeyKNPZINQMBYEFBB-UHFFFAOYSA-O
MW955.50 g/mol
LogP13.50
Rot. Bonds47

About bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium

bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium (PubChem CID 59895670) has the molecular formula C58H100NO7S+ and a molecular weight of 955.50 g/mol. Its IUPAC name is bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium.

Molecular Properties

Compound Namebis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium
PubChem CID59895670
Molecular FormulaC58H100NO7S+
Molecular Weight955.50 g/mol
Exact Mass954.72
IUPAC Namebis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium
SMILESCCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OCC[NH+](CCOC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C58H99NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-57(60)65-54-51-59(53-56-67(62,63)64)52-55-66-58(61)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26,35-56H2,1-2H3,(H,62,63,64)/p+1
InChIKeyKNPZINQMBYEFBB-UHFFFAOYSA-O
XLogP13.50
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.50
LogP ≤ 513.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl tricosa-10,12-diynoate
CID 154199637
2-triacontanoyloxyethanesulfonic acid
CID 134380222
3-heptanoyloxypropane-1-sulfonic acid
CID 165097542
CID 172860627
CID 172860627
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl tricosa-10,12-diynoate
CID 23374178
2-aminoethylsulfonyl pentacosa-10,12-diynoate
CID 54401248
non-3-ynyl 8-bromooctanoate
CID 164551867
2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate
CID 24891282
2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate
CID 91523077
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
oct-3-ynyl pentanoate
CID 175496394

Frequently Asked Questions

What is the IUPAC name of bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium?
The IUPAC name of bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium (CID 59895670) is bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium.
What is the SMILES notation for bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium?
The canonical SMILES for bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium is CCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OCC[NH+](CCOC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCCC)CCS(=O)(=O)O.
What is the InChIKey of bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium?
The InChIKey is KNPZINQMBYEFBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H99NO7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-57(60)65-54-51-59(53-56-67(62,63)64)52-55-66-58(61)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26,35-56H2,1-2H3,(H,62,63,64)/p+1.
What are the key properties of bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium?
bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium has a molecular weight of 955.50 g/mol, XLogP of 13.50, 47 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexacosa-10,12-diynoyloxyethyl)-(2-sulfoethyl)azanium is sourced from PubChem (CID 59895670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).