17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate

C38H77NO7S — CID 173008202

IUPAC17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCC)C(O)(CC)NC.COS(=O)(=O)O
InChIInChI=1S/C37H73NO3.CH4O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34(39)36(37(41,7-3)38-4)35(40)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-5-6(2,3)4/h36,38,41H,5-33H2,1-4H3;1H3,(H,2,3,4)
InChIKeyKRSCZNHXINZMPM-UHFFFAOYSA-N
MW692.10 g/mol
LogP10.46
Rot. Bonds34

About 17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate

17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate (PubChem CID 173008202) has the molecular formula C38H77NO7S and a molecular weight of 692.10 g/mol. Its IUPAC name is 17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate.

Molecular Properties

Compound Name17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate
PubChem CID173008202
Molecular FormulaC38H77NO7S
Molecular Weight692.10 g/mol
Exact Mass691.54
IUPAC Name17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCC)C(O)(CC)NC.COS(=O)(=O)O
InChIInChI=1S/C37H73NO3.CH4O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34(39)36(37(41,7-3)38-4)35(40)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-5-6(2,3)4/h36,38,41H,5-33H2,1-4H3;1H3,(H,2,3,4)
InChIKeyKRSCZNHXINZMPM-UHFFFAOYSA-N
XLogP10.46
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.10
LogP ≤ 510.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate
CID 175095177
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate
CID 174942610
N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate
CID 173235379
2-oxononane-1,1-disulfonic acid
CID 87776874
methyl 2-fluoro-3-oxododecanoate
CID 141197568
1-(methylamino)-3-oxodecane-2-sulfonic acid
CID 87504441
methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate
CID 173271894
methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate
CID 173461064
3-oxotetradecane-2-sulfonic acid
CID 175416732
trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate
CID 141498969
methyl 3-methyl-4-oxoundecanoate
CID 13301938

Frequently Asked Questions

What is the IUPAC name of 17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate?
The IUPAC name of 17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate (CID 173008202) is 17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate.
What is the SMILES notation for 17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate?
The canonical SMILES for 17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate is CCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCC)C(O)(CC)NC.COS(=O)(=O)O.
What is the InChIKey of 17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate?
The InChIKey is KRSCZNHXINZMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73NO3.CH4O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34(39)36(37(41,7-3)38-4)35(40)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-5-6(2,3)4/h36,38,41H,5-33H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of 17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate?
17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate has a molecular weight of 692.10 g/mol, XLogP of 10.46, 34 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate is sourced from PubChem (CID 173008202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).