3-(17-aminoheptadecylamino)propane-1-sulfonic acid

C20H44N2O3S — CID 88797991

IUPAC3-(17-aminoheptadecylamino)propane-1-sulfonic acid
SMILESNCCCCCCCCCCCCCCCCCNCCCS(=O)(=O)O
InChIInChI=1S/C20H44N2O3S/c21-17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-19-16-20-26(23,24)25/h22H,1-21H2,(H,23,24,25)
InChIKeyPFXUABIBQFMYDS-UHFFFAOYSA-N
MW392.65 g/mol
LogP4.66
Rot. Bonds21

About 3-(17-aminoheptadecylamino)propane-1-sulfonic acid

3-(17-aminoheptadecylamino)propane-1-sulfonic acid (PubChem CID 88797991) has the molecular formula C20H44N2O3S and a molecular weight of 392.65 g/mol. Its IUPAC name is 3-(17-aminoheptadecylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(17-aminoheptadecylamino)propane-1-sulfonic acid
PubChem CID88797991
Molecular FormulaC20H44N2O3S
Molecular Weight392.65 g/mol
Exact Mass392.31
IUPAC Name3-(17-aminoheptadecylamino)propane-1-sulfonic acid
SMILESNCCCCCCCCCCCCCCCCCNCCCS(=O)(=O)O
InChIInChI=1S/C20H44N2O3S/c21-17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-19-16-20-26(23,24)25/h22H,1-21H2,(H,23,24,25)
InChIKeyPFXUABIBQFMYDS-UHFFFAOYSA-N
XLogP4.66
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.65
LogP ≤ 54.66
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

4-(17-aminoheptadecylamino)butane-1-sulfonic acid
CID 21316228
3-(2-aminoethylamino)propane-1-sulfonic acid;azane
CID 175205538
2-(3-aminopropylamino)ethanesulfonic acid;azane
CID 174955482
N'-(3-aminopropyl)butane-1,4-diamine;sulfuric acid
CID 157082496
3-(6-chlorohexylamino)propane-1-sulfonic acid
CID 150387365
N'-(6-aminohexyl)hexane-1,6-diamine;N'-(5-aminopentyl)pentane-1,5-diamine
CID 87880552
sodium;4-aminobutane-1-sulfonic acid;hydride
CID 173095969
5-(2-hydroxyethylamino)pentane-1-sulfonic acid
CID 20545792
potassium;3-aminopropane-1-sulfonic acid;chloride
CID 172840895
strontium;3-aminopropane-1-sulfonic acid;hydride
CID 174544625
3-[2-[(2-aminoethylamino)-(3-sulfopropyl)amino]ethylamino]propane-1-sulfonic acid
CID 123778865
N'-(2-aminoethyl)propane-1,3-diamine;N'-(6-aminohexyl)hexane-1,6-diamine
CID 126572860

Frequently Asked Questions

What is the IUPAC name of 3-(17-aminoheptadecylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(17-aminoheptadecylamino)propane-1-sulfonic acid (CID 88797991) is 3-(17-aminoheptadecylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(17-aminoheptadecylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(17-aminoheptadecylamino)propane-1-sulfonic acid is NCCCCCCCCCCCCCCCCCNCCCS(=O)(=O)O.
What is the InChIKey of 3-(17-aminoheptadecylamino)propane-1-sulfonic acid?
The InChIKey is PFXUABIBQFMYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N2O3S/c21-17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-19-16-20-26(23,24)25/h22H,1-21H2,(H,23,24,25).
What are the key properties of 3-(17-aminoheptadecylamino)propane-1-sulfonic acid?
3-(17-aminoheptadecylamino)propane-1-sulfonic acid has a molecular weight of 392.65 g/mol, XLogP of 4.66, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(17-aminoheptadecylamino)propane-1-sulfonic acid is sourced from PubChem (CID 88797991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).