9-octylheptadecan-9-amine;octyl hydrogen sulfate

C33H71NO4S — CID 173131161

IUPAC9-octylheptadecan-9-amine;octyl hydrogen sulfate
SMILESCCCCCCCCC(N)(CCCCCCCC)CCCCCCCC.CCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C25H53N.C8H18O4S/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8-12-13(9,10)11/h4-24,26H2,1-3H3;2-8H2,1H3,(H,9,10,11)
InChIKeyWVXBFBDKNNTZSK-UHFFFAOYSA-N
MW578.00 g/mol
LogP11.10
Rot. Bonds29

About 9-octylheptadecan-9-amine;octyl hydrogen sulfate

9-octylheptadecan-9-amine;octyl hydrogen sulfate (PubChem CID 173131161) has the molecular formula C33H71NO4S and a molecular weight of 578.00 g/mol. Its IUPAC name is 9-octylheptadecan-9-amine;octyl hydrogen sulfate.

Molecular Properties

Compound Name9-octylheptadecan-9-amine;octyl hydrogen sulfate
PubChem CID173131161
Molecular FormulaC33H71NO4S
Molecular Weight578.00 g/mol
Exact Mass577.51
IUPAC Name9-octylheptadecan-9-amine;octyl hydrogen sulfate
SMILESCCCCCCCCC(N)(CCCCCCCC)CCCCCCCC.CCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C25H53N.C8H18O4S/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8-12-13(9,10)11/h4-24,26H2,1-3H3;2-8H2,1H3,(H,9,10,11)
InChIKeyWVXBFBDKNNTZSK-UHFFFAOYSA-N
XLogP11.10
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.00
LogP ≤ 511.10
H-Bond Donors ≤ 52
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'}

Analyze 9-octylheptadecan-9-amine;octyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
13-dodecylpentacosan-13-amine;sulfuric acid
CID 173210525
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
8-heptylpentadecan-8-amine;sulfuric acid
CID 173205041
tridecyl hydrogen sulfate;hydrate
CID 88668618
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
butyl hydrogen sulfate;heptane
CID 175360663

Frequently Asked Questions

What is the IUPAC name of 9-octylheptadecan-9-amine;octyl hydrogen sulfate?
The IUPAC name of 9-octylheptadecan-9-amine;octyl hydrogen sulfate (CID 173131161) is 9-octylheptadecan-9-amine;octyl hydrogen sulfate.
What is the SMILES notation for 9-octylheptadecan-9-amine;octyl hydrogen sulfate?
The canonical SMILES for 9-octylheptadecan-9-amine;octyl hydrogen sulfate is CCCCCCCCC(N)(CCCCCCCC)CCCCCCCC.CCCCCCCCOS(=O)(=O)O.
What is the InChIKey of 9-octylheptadecan-9-amine;octyl hydrogen sulfate?
The InChIKey is WVXBFBDKNNTZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N.C8H18O4S/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8-12-13(9,10)11/h4-24,26H2,1-3H3;2-8H2,1H3,(H,9,10,11).
What are the key properties of 9-octylheptadecan-9-amine;octyl hydrogen sulfate?
9-octylheptadecan-9-amine;octyl hydrogen sulfate has a molecular weight of 578.00 g/mol, XLogP of 11.10, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octylheptadecan-9-amine;octyl hydrogen sulfate is sourced from PubChem (CID 173131161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).