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

C23H45N3O2 — CID 54494591

IUPAC3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol
SMILESCCCCCCCCCn1c(O)cc(NCCN(CCCC)CCCC)c1O
InChIInChI=1S/C23H45N3O2/c1-4-7-10-11-12-13-14-18-26-22(27)20-21(23(26)28)24-15-19-25(16-8-5-2)17-9-6-3/h20,24,27-28H,4-19H2,1-3H3
InChIKeyXYDQXURQVDCBEW-UHFFFAOYSA-N
MW395.63 g/mol
LogP5.96
Rot. Bonds18

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

3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol (PubChem CID 54494591) has the molecular formula C23H45N3O2 and a molecular weight of 395.63 g/mol. Its IUPAC name is 3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol
PubChem CID54494591
Molecular FormulaC23H45N3O2
Molecular Weight395.63 g/mol
Exact Mass395.35
IUPAC Name3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol
SMILESCCCCCCCCCn1c(O)cc(NCCN(CCCC)CCCC)c1O
InChIInChI=1S/C23H45N3O2/c1-4-7-10-11-12-13-14-18-26-22(27)20-21(23(26)28)24-15-19-25(16-8-5-2)17-9-6-3/h20,24,27-28H,4-19H2,1-3H3
InChIKeyXYDQXURQVDCBEW-UHFFFAOYSA-N
XLogP5.96
TPSA60.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 55.96
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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Related Compounds

3-(methylamino)-1H-pyrrole-2,5-diol
CID 91398721
N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,2,2-trifluoroacetamide
CID 91065552
3-[(2,5-Dihydroxy-1-methylpyrrol-3-yl)amino]-1-methylpyrrole-2,5-diol
CID 53679535
3-Amino-1-methylpyrrole-2,5-diol
CID 53798084
1-Nonyl-3-(nonylamino)pyrrole-2,5-diol
CID 53881041
1-Decyl-3-(decylamino)pyrrole-2,5-diol
CID 53995147
3-(Heptylamino)-1-nonylpyrrole-2,5-diol
CID 54020850
3-[2-(Diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol
CID 54114677
3-pyrrolidin-1-yl-1H-pyrrole-2,5-diol
CID 54541041
1-Nonyl-3-(octylamino)pyrrole-2,5-diol
CID 54564904
3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol
CID 57076371
1-Nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol
CID 57197648

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol?
The IUPAC name of 3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol (CID 54494591) is 3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol.
What is the SMILES notation for 3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol?
The canonical SMILES for 3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol is CCCCCCCCCn1c(O)cc(NCCN(CCCC)CCCC)c1O.
What is the InChIKey of 3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol?
The InChIKey is XYDQXURQVDCBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3O2/c1-4-7-10-11-12-13-14-18-26-22(27)20-21(23(26)28)24-15-19-25(16-8-5-2)17-9-6-3/h20,24,27-28H,4-19H2,1-3H3.
What are the key properties of 3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol?
3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol has a molecular weight of 395.63 g/mol, XLogP of 5.96, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol is sourced from PubChem (CID 54494591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).