3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate

C30H60N2O5S — CID 134814657

IUPAC3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C30H60N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)31-25-23-26-32(2,3)27-29(33)28-38(35,36)37/h11-12,29,33H,4-10,13-28H2,1-3H3,(H-,31,34,35,36,37)/b12-11-
InChIKeyONYHQNURMVNRJZ-QXMHVHEDSA-N
MW560.89 g/mol
LogP6.07
Rot. Bonds27

About 3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate

3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 134814657) has the molecular formula C30H60N2O5S and a molecular weight of 560.89 g/mol. Its IUPAC name is 3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID134814657
Molecular FormulaC30H60N2O5S
Molecular Weight560.89 g/mol
Exact Mass560.42
IUPAC Name3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C30H60N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)31-25-23-26-32(2,3)27-29(33)28-38(35,36)37/h11-12,29,33H,4-10,13-28H2,1-3H3,(H-,31,34,35,36,37)/b12-11-
InChIKeyONYHQNURMVNRJZ-QXMHVHEDSA-N
XLogP6.07
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.89
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 83841
CID 83841
CID 6437033
CID 6437033
CID 53432490
CID 53432490
CID 44152211
CID 44152211
CID 71587220
CID 71587220
CID 71684549
CID 71684549
CID 163360628
CID 163360628
CID 42608339
CID 42608339
CID 42608340
CID 42608340
CID 52922081
CID 52922081
CID 162854119
CID 162854119
CID 162912166
CID 162912166

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate (CID 134814657) is 3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is ONYHQNURMVNRJZ-QXMHVHEDSA-N. The full InChI is InChI=1S/C30H60N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)31-25-23-26-32(2,3)27-29(33)28-38(35,36)37/h11-12,29,33H,4-10,13-28H2,1-3H3,(H-,31,34,35,36,37)/b12-11-.
What are the key properties of 3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 560.89 g/mol, XLogP of 6.07, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 134814657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).