3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate

C61H116N3O12S3-3 — CID 72621813

IUPAC3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate
SMILESCCCCCCCCCCC=C(CCCCCC(=O)NCCS(=O)(=O)[O-])C(CCCCCC(=O)NCCCS(=O)(=O)[O-])C(CCCCCCCCCC)C(CCCCCCCCC)CCCCCCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C61H119N3O12S3/c1-4-7-10-13-16-18-20-24-31-41-56(43-33-28-37-48-61(67)64-51-54-79(74,75)76)58(45-35-29-38-47-59(65)62-49-39-52-77(68,69)70)57(44-34-26-21-17-14-11-8-5-2)55(40-30-23-19-15-12-9-6-3)42-32-25-22-27-36-46-60(66)63-50-53-78(71,72)73/h41,55,57-58H,4-40,42-54H2,1-3H3,(H,62,65)(H,63,66)(H,64,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/p-3
InChIKeyOWNZNYNBLUIMJT-UHFFFAOYSA-K
MW1179.81 g/mol
LogP13.97
Rot. Bonds59

About 3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate

3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate (PubChem CID 72621813) has the molecular formula C61H116N3O12S3-3 and a molecular weight of 1179.81 g/mol. Its IUPAC name is 3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate
PubChem CID72621813
Molecular FormulaC61H116N3O12S3-3
Molecular Weight1179.81 g/mol
Exact Mass1178.77
IUPAC Name3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate
SMILESCCCCCCCCCCC=C(CCCCCC(=O)NCCS(=O)(=O)[O-])C(CCCCCC(=O)NCCCS(=O)(=O)[O-])C(CCCCCCCCCC)C(CCCCCCCCC)CCCCCCCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C61H119N3O12S3/c1-4-7-10-13-16-18-20-24-31-41-56(43-33-28-37-48-61(67)64-51-54-79(74,75)76)58(45-35-29-38-47-59(65)62-49-39-52-77(68,69)70)57(44-34-26-21-17-14-11-8-5-2)55(40-30-23-19-15-12-9-6-3)42-32-25-22-27-36-46-60(66)63-50-53-78(71,72)73/h41,55,57-58H,4-40,42-54H2,1-3H3,(H,62,65)(H,63,66)(H,64,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/p-3
InChIKeyOWNZNYNBLUIMJT-UHFFFAOYSA-K
XLogP13.97
TPSA258.90 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds59
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.81
LogP ≤ 513.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate?
The IUPAC name of 3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate (CID 72621813) is 3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate.
What is the SMILES notation for 3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate?
The canonical SMILES for 3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate is CCCCCCCCCCC=C(CCCCCC(=O)NCCS(=O)(=O)[O-])C(CCCCCC(=O)NCCCS(=O)(=O)[O-])C(CCCCCCCCCC)C(CCCCCCCCC)CCCCCCCC(=O)NCCS(=O)(=O)[O-].
What is the InChIKey of 3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate?
The InChIKey is OWNZNYNBLUIMJT-UHFFFAOYSA-K. The full InChI is InChI=1S/C61H119N3O12S3/c1-4-7-10-13-16-18-20-24-31-41-56(43-33-28-37-48-61(67)64-51-54-79(74,75)76)58(45-35-29-38-47-59(65)62-49-39-52-77(68,69)70)57(44-34-26-21-17-14-11-8-5-2)55(40-30-23-19-15-12-9-6-3)42-32-25-22-27-36-46-60(66)63-50-53-78(71,72)73/h41,55,57-58H,4-40,42-54H2,1-3H3,(H,62,65)(H,63,66)(H,64,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/p-3.
What are the key properties of 3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate?
3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate has a molecular weight of 1179.81 g/mol, XLogP of 13.97, 59 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[6-oxo-6-(2-sulfonatoethylamino)hexyl]-7-[10-[8-oxo-8-(2-sulfonatoethylamino)octyl]henicosan-11-yl]nonadec-8-enoyl]amino]propane-1-sulfonate is sourced from PubChem (CID 72621813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).