3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol

C19H37N3O2 — CID 54114677

IUPAC3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol
SMILESCCCCCCCCCn1c(O)cc(NCCN(CC)CC)c1O
InChIInChI=1S/C19H37N3O2/c1-4-7-8-9-10-11-12-14-22-18(23)16-17(19(22)24)20-13-15-21(5-2)6-3/h16,20,23-24H,4-15H2,1-3H3
InChIKeyNJNKPSGKTCTGNQ-UHFFFAOYSA-N
MW339.52 g/mol
LogP4.40
Rot. Bonds14

About 3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol

3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol (PubChem CID 54114677) has the molecular formula C19H37N3O2 and a molecular weight of 339.52 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol
PubChem CID54114677
Molecular FormulaC19H37N3O2
Molecular Weight339.52 g/mol
Exact Mass339.29
IUPAC Name3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol
SMILESCCCCCCCCCn1c(O)cc(NCCN(CC)CC)c1O
InChIInChI=1S/C19H37N3O2/c1-4-7-8-9-10-11-12-14-22-18(23)16-17(19(22)24)20-13-15-21(5-2)6-3/h16,20,23-24H,4-15H2,1-3H3
InChIKeyNJNKPSGKTCTGNQ-UHFFFAOYSA-N
XLogP4.40
TPSA60.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol?
The IUPAC name of 3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol (CID 54114677) is 3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol.
What is the SMILES notation for 3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol?
The canonical SMILES for 3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol is CCCCCCCCCn1c(O)cc(NCCN(CC)CC)c1O.
What is the InChIKey of 3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol?
The InChIKey is NJNKPSGKTCTGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O2/c1-4-7-8-9-10-11-12-14-22-18(23)16-17(19(22)24)20-13-15-21(5-2)6-3/h16,20,23-24H,4-15H2,1-3H3.
What are the key properties of 3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol?
3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol has a molecular weight of 339.52 g/mol, XLogP of 4.40, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol is sourced from PubChem (CID 54114677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).