3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate

C27H56N2O4S — CID 87204131

IUPAC3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C27H56N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30)28-23-20-24-29(3,4)26(2)22-25-34(31,32)33/h26H,5-25H2,1-4H3,(H-,28,30,31,32,33)
InChIKeyGXGHQYAYEGUUBE-UHFFFAOYSA-N
MW504.82 g/mol
LogP6.15
Rot. Bonds24

About 3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate

3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate (PubChem CID 87204131) has the molecular formula C27H56N2O4S and a molecular weight of 504.82 g/mol. Its IUPAC name is 3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate
PubChem CID87204131
Molecular FormulaC27H56N2O4S
Molecular Weight504.82 g/mol
Exact Mass504.40
IUPAC Name3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C27H56N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30)28-23-20-24-29(3,4)26(2)22-25-34(31,32)33/h26H,5-25H2,1-4H3,(H-,28,30,31,32,33)
InChIKeyGXGHQYAYEGUUBE-UHFFFAOYSA-N
XLogP6.15
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.82
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate (CID 87204131) is 3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate is CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C(C)CCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate?
The InChIKey is GXGHQYAYEGUUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30)28-23-20-24-29(3,4)26(2)22-25-34(31,32)33/h26H,5-25H2,1-4H3,(H-,28,30,31,32,33).
What are the key properties of 3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate?
3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate has a molecular weight of 504.82 g/mol, XLogP of 6.15, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 87204131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).