17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate

C37H75NO6S — CID 175095177

IUPAC17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC(=O)C(CNCC)C(=O)CCCCCCCCCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C36H71NO2.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-35(38)34(33-37-6-3)36(39)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h34,37H,4-33H2,1-3H3;1H3,(H,2,3,4)
InChIKeyRPGJYTVYMQWSEQ-UHFFFAOYSA-N
MW662.08 g/mol
LogP10.75
Rot. Bonds34

About 17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate

17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate (PubChem CID 175095177) has the molecular formula C37H75NO6S and a molecular weight of 662.08 g/mol. Its IUPAC name is 17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate.

Molecular Properties

Compound Name17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate
PubChem CID175095177
Molecular FormulaC37H75NO6S
Molecular Weight662.08 g/mol
Exact Mass661.53
IUPAC Name17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC(=O)C(CNCC)C(=O)CCCCCCCCCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C36H71NO2.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-35(38)34(33-37-6-3)36(39)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h34,37H,4-33H2,1-3H3;1H3,(H,2,3,4)
InChIKeyRPGJYTVYMQWSEQ-UHFFFAOYSA-N
XLogP10.75
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.08
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 175606175
dimethyl 2-dodecanoylbutanedioate
CID 154261053
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743
methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate
CID 173271894
17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate
CID 173008202
N-ethylethanamine;methyl hydrogen sulfate
CID 88690329
(9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate
CID 175023291
N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate
CID 173235379
2-oxononane-1,1-disulfonic acid
CID 87776874
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
11-propylhenicosane-10,12-dione
CID 57313364
13-pentadecylheptacosane-12,14-dione
CID 141100144

Frequently Asked Questions

What is the IUPAC name of 17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate?
The IUPAC name of 17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate (CID 175095177) is 17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate.
What is the SMILES notation for 17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate?
The canonical SMILES for 17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate is CCCCCCCCCCCCCCCC(=O)C(CNCC)C(=O)CCCCCCCCCCCCCCC.COS(=O)(=O)O.
What is the InChIKey of 17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate?
The InChIKey is RPGJYTVYMQWSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO2.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-35(38)34(33-37-6-3)36(39)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h34,37H,4-33H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate?
17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate has a molecular weight of 662.08 g/mol, XLogP of 10.75, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate is sourced from PubChem (CID 175095177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).