[4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate

C20H31N3O8S — CID 19852920

IUPAC[4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNCCN(SCCO[N+](=O)[O-])C(C)=O)c(C)c1C
InChIInChI=1S/C20H31N3O8S/c1-13-10-19(14(2)15(3)20(13)31-17(5)25)29-12-18(26)11-21-6-7-22(16(4)24)32-9-8-30-23(27)28/h10,18,21,26H,6-9,11-12H2,1-5H3
InChIKeyDQINKTBDHXTCTN-UHFFFAOYSA-N
MW473.55 g/mol
LogP1.57
Rot. Bonds14

About [4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate

[4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate (PubChem CID 19852920) has the molecular formula C20H31N3O8S and a molecular weight of 473.55 g/mol. Its IUPAC name is [4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate
PubChem CID19852920
Molecular FormulaC20H31N3O8S
Molecular Weight473.55 g/mol
Exact Mass473.18
IUPAC Name[4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNCCN(SCCO[N+](=O)[O-])C(C)=O)c(C)c1C
InChIInChI=1S/C20H31N3O8S/c1-13-10-19(14(2)15(3)20(13)31-17(5)25)29-12-18(26)11-21-6-7-22(16(4)24)32-9-8-30-23(27)28/h10,18,21,26H,6-9,11-12H2,1-5H3
InChIKeyDQINKTBDHXTCTN-UHFFFAOYSA-N
XLogP1.57
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate?
The IUPAC name of [4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate (CID 19852920) is [4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate?
The canonical SMILES for [4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate is CC(=O)Oc1c(C)cc(OCC(O)CNCCN(SCCO[N+](=O)[O-])C(C)=O)c(C)c1C.
What is the InChIKey of [4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate?
The InChIKey is DQINKTBDHXTCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O8S/c1-13-10-19(14(2)15(3)20(13)31-17(5)25)29-12-18(26)11-21-6-7-22(16(4)24)32-9-8-30-23(27)28/h10,18,21,26H,6-9,11-12H2,1-5H3.
What are the key properties of [4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate?
[4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate has a molecular weight of 473.55 g/mol, XLogP of 1.57, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-[acetyl(2-nitrooxyethylsulfanyl)amino]ethylamino]-2-hydroxypropoxy]-2,3,6-trimethylphenyl] acetate is sourced from PubChem (CID 19852920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).