1-(octadecanoylamino)propyl propan-2-yl sulfate

C24H49NO5S — CID 175180704

IUPAC1-(octadecanoylamino)propyl propan-2-yl sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)OS(=O)(=O)OC(C)C
InChIInChI=1S/C24H49NO5S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-24(6-2)30-31(27,28)29-22(3)4/h22,24H,5-21H2,1-4H3,(H,25,26)
InChIKeyQFIQIYPZUGZYTN-UHFFFAOYSA-N
MW463.73 g/mol
LogP6.79
Rot. Bonds22

About 1-(octadecanoylamino)propyl propan-2-yl sulfate

1-(octadecanoylamino)propyl propan-2-yl sulfate (PubChem CID 175180704) has the molecular formula C24H49NO5S and a molecular weight of 463.73 g/mol. Its IUPAC name is 1-(octadecanoylamino)propyl propan-2-yl sulfate.

Molecular Properties

Compound Name1-(octadecanoylamino)propyl propan-2-yl sulfate
PubChem CID175180704
Molecular FormulaC24H49NO5S
Molecular Weight463.73 g/mol
Exact Mass463.33
IUPAC Name1-(octadecanoylamino)propyl propan-2-yl sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)OS(=O)(=O)OC(C)C
InChIInChI=1S/C24H49NO5S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-24(6-2)30-31(27,28)29-22(3)4/h22,24H,5-21H2,1-4H3,(H,25,26)
InChIKeyQFIQIYPZUGZYTN-UHFFFAOYSA-N
XLogP6.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.73
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide
CID 173446783
1-(hexadecanoylamino)propane-1-sulfonic acid
CID 156636169
N-butan-2-ylhexacosanamide
CID 163047877
N-butan-2-ylnonanamide
CID 4188803
N-pentan-3-yldocosanamide
CID 123339332
N-(1-hydroxyethyl)dodecanamide;sulfuric acid
CID 23284079
sodium 1-(octadecanoylamino)ethanesulfonic acid
CID 20529853
N-pentan-2-ylundecanamide
CID 173258559
N-[1-(octanoylamino)propyl]octanamide
CID 175099053
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732

Frequently Asked Questions

What is the IUPAC name of 1-(octadecanoylamino)propyl propan-2-yl sulfate?
The IUPAC name of 1-(octadecanoylamino)propyl propan-2-yl sulfate (CID 175180704) is 1-(octadecanoylamino)propyl propan-2-yl sulfate.
What is the SMILES notation for 1-(octadecanoylamino)propyl propan-2-yl sulfate?
The canonical SMILES for 1-(octadecanoylamino)propyl propan-2-yl sulfate is CCCCCCCCCCCCCCCCCC(=O)NC(CC)OS(=O)(=O)OC(C)C.
What is the InChIKey of 1-(octadecanoylamino)propyl propan-2-yl sulfate?
The InChIKey is QFIQIYPZUGZYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO5S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-24(6-2)30-31(27,28)29-22(3)4/h22,24H,5-21H2,1-4H3,(H,25,26).
What are the key properties of 1-(octadecanoylamino)propyl propan-2-yl sulfate?
1-(octadecanoylamino)propyl propan-2-yl sulfate has a molecular weight of 463.73 g/mol, XLogP of 6.79, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(octadecanoylamino)propyl propan-2-yl sulfate is sourced from PubChem (CID 175180704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).