4-(17-aminoheptadecylamino)butane-1-sulfonic acid

C21H46N2O3S — CID 21316228

IUPAC4-(17-aminoheptadecylamino)butane-1-sulfonic acid
SMILESNCCCCCCCCCCCCCCCCCNCCCCS(=O)(=O)O
InChIInChI=1S/C21H46N2O3S/c22-18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19-23-20-16-17-21-27(24,25)26/h23H,1-22H2,(H,24,25,26)
InChIKeyLEFJXKYPVZETPM-UHFFFAOYSA-N
MW406.68 g/mol
LogP5.05
Rot. Bonds22

About 4-(17-aminoheptadecylamino)butane-1-sulfonic acid

4-(17-aminoheptadecylamino)butane-1-sulfonic acid (PubChem CID 21316228) has the molecular formula C21H46N2O3S and a molecular weight of 406.68 g/mol. Its IUPAC name is 4-(17-aminoheptadecylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(17-aminoheptadecylamino)butane-1-sulfonic acid
PubChem CID21316228
Molecular FormulaC21H46N2O3S
Molecular Weight406.68 g/mol
Exact Mass406.32
IUPAC Name4-(17-aminoheptadecylamino)butane-1-sulfonic acid
SMILESNCCCCCCCCCCCCCCCCCNCCCCS(=O)(=O)O
InChIInChI=1S/C21H46N2O3S/c22-18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19-23-20-16-17-21-27(24,25)26/h23H,1-22H2,(H,24,25,26)
InChIKeyLEFJXKYPVZETPM-UHFFFAOYSA-N
XLogP5.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(17-aminoheptadecylamino)propane-1-sulfonic acid
CID 88797991
3-(2-aminoethylamino)propane-1-sulfonic acid;azane
CID 175205538
2-(3-aminopropylamino)ethanesulfonic acid;azane
CID 174955482
sodium;4-aminobutane-1-sulfonic acid;hydride
CID 173095969
N'-(3-aminopropyl)butane-1,4-diamine;sulfuric acid
CID 157082496
5-(2-hydroxyethylamino)pentane-1-sulfonic acid
CID 20545792
N'-(6-aminohexyl)hexane-1,6-diamine;N'-(5-aminopentyl)pentane-1,5-diamine
CID 87880552
4-aminobutane-1-sulfonic acid;butane
CID 172845680
octane-1,8-disulfonic acid
CID 18172926
3-(6-chlorohexylamino)propane-1-sulfonic acid
CID 150387365
strontium;3-aminopropane-1-sulfonic acid;hydride
CID 174544625
potassium;3-aminopropane-1-sulfonic acid;chloride
CID 172840895

Frequently Asked Questions

What is the IUPAC name of 4-(17-aminoheptadecylamino)butane-1-sulfonic acid?
The IUPAC name of 4-(17-aminoheptadecylamino)butane-1-sulfonic acid (CID 21316228) is 4-(17-aminoheptadecylamino)butane-1-sulfonic acid.
What is the SMILES notation for 4-(17-aminoheptadecylamino)butane-1-sulfonic acid?
The canonical SMILES for 4-(17-aminoheptadecylamino)butane-1-sulfonic acid is NCCCCCCCCCCCCCCCCCNCCCCS(=O)(=O)O.
What is the InChIKey of 4-(17-aminoheptadecylamino)butane-1-sulfonic acid?
The InChIKey is LEFJXKYPVZETPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2O3S/c22-18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19-23-20-16-17-21-27(24,25)26/h23H,1-22H2,(H,24,25,26).
What are the key properties of 4-(17-aminoheptadecylamino)butane-1-sulfonic acid?
4-(17-aminoheptadecylamino)butane-1-sulfonic acid has a molecular weight of 406.68 g/mol, XLogP of 5.05, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(17-aminoheptadecylamino)butane-1-sulfonic acid is sourced from PubChem (CID 21316228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).