3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol

C24H46N2O2 — CID 57076371

IUPAC3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol
SMILESCCCCCCCCCCCCN(CCCCCCCC)c1cc(O)[nH]c1O
InChIInChI=1S/C24H46N2O2/c1-3-5-7-9-11-12-13-14-16-18-20-26(19-17-15-10-8-6-4-2)22-21-23(27)25-24(22)28/h21,25,27-28H,3-20H2,1-2H3
InChIKeyMLAWLDOWRSFUSZ-UHFFFAOYSA-N
MW394.64 g/mol
LogP7.51
Rot. Bonds19

About 3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol

3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol (PubChem CID 57076371) has the molecular formula C24H46N2O2 and a molecular weight of 394.64 g/mol. Its IUPAC name is 3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol
PubChem CID57076371
Molecular FormulaC24H46N2O2
Molecular Weight394.64 g/mol
Exact Mass394.36
IUPAC Name3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol
SMILESCCCCCCCCCCCCN(CCCCCCCC)c1cc(O)[nH]c1O
InChIInChI=1S/C24H46N2O2/c1-3-5-7-9-11-12-13-14-16-18-20-26(19-17-15-10-8-6-4-2)22-21-23(27)25-24(22)28/h21,25,27-28H,3-20H2,1-2H3
InChIKeyMLAWLDOWRSFUSZ-UHFFFAOYSA-N
XLogP7.51
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1H-pyrrole-2,5-diol
CID 53947578
1-(2,5-dihydroxy-1H-pyrrol-3-yl)pyrrole-2,5-diol
CID 54353036
3-(methylamino)-1H-pyrrole-2,5-diol
CID 91398721
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
1-(2,5-dihydroxy-1H-pyrrol-3-yl)pyrrolidin-2-one
CID 54206817
3-(N-butylanilino)-1H-pyrrole-2,5-diol
CID 54227948
3-[2-(Dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol
CID 54494591

Frequently Asked Questions

What is the IUPAC name of 3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol (CID 57076371) is 3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol is CCCCCCCCCCCCN(CCCCCCCC)c1cc(O)[nH]c1O.
What is the InChIKey of 3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol?
The InChIKey is MLAWLDOWRSFUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O2/c1-3-5-7-9-11-12-13-14-16-18-20-26(19-17-15-10-8-6-4-2)22-21-23(27)25-24(22)28/h21,25,27-28H,3-20H2,1-2H3.
What are the key properties of 3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol?
3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol has a molecular weight of 394.64 g/mol, XLogP of 7.51, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 57076371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).