4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide

C19H32N2O4 — CID 163128866

IUPAC4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide
SMILESCC(C)=CCCC(C)=CCCC(C)(O)C(O)Cc1c[nH]c([NH+]([O-])O)c1
InChIInChI=1S/C19H32N2O4/c1-14(2)7-5-8-15(3)9-6-10-19(4,23)17(22)11-16-12-18(20-13-16)21(24)25/h7,9,12-13,17,20-24H,5-6,8,10-11H2,1-4H3
InChIKeyFIZJZWZJPTWTSY-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.55
Rot. Bonds10

About 4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide

4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide (PubChem CID 163128866) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide.

Molecular Properties

Compound Name4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide
PubChem CID163128866
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide
SMILESCC(C)=CCCC(C)=CCCC(C)(O)C(O)Cc1c[nH]c([NH+]([O-])O)c1
InChIInChI=1S/C19H32N2O4/c1-14(2)7-5-8-15(3)9-6-10-19(4,23)17(22)11-16-12-18(20-13-16)21(24)25/h7,9,12-13,17,20-24H,5-6,8,10-11H2,1-4H3
InChIKeyFIZJZWZJPTWTSY-UHFFFAOYSA-N
XLogP2.55
TPSA103.98 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide?
The IUPAC name of 4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide (CID 163128866) is 4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide.
What is the SMILES notation for 4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide?
The canonical SMILES for 4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide is CC(C)=CCCC(C)=CCCC(C)(O)C(O)Cc1c[nH]c([NH+]([O-])O)c1.
What is the InChIKey of 4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide?
The InChIKey is FIZJZWZJPTWTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-14(2)7-5-8-15(3)9-6-10-19(4,23)17(22)11-16-12-18(20-13-16)21(24)25/h7,9,12-13,17,20-24H,5-6,8,10-11H2,1-4H3.
What are the key properties of 4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide?
4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide has a molecular weight of 352.48 g/mol, XLogP of 2.55, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl)-N-hydroxy-1H-pyrrol-2-amine oxide is sourced from PubChem (CID 163128866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).