1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol

C31H61N3O2 — CID 57197648

IUPAC1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol
SMILESCCCCCCCCCNN(CCCCCCCCC)c1cc(O)n(CCCCCCCCC)c1O
InChIInChI=1S/C31H61N3O2/c1-4-7-10-13-16-19-22-25-32-34(27-24-21-18-15-12-9-6-3)29-28-30(35)33(31(29)36)26-23-20-17-14-11-8-5-2/h28,32,35-36H,4-27H2,1-3H3
InChIKeySDZCTRKLJQHOHP-UHFFFAOYSA-N
MW507.85 g/mol
LogP9.46
Rot. Bonds26

About 1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol

1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol (PubChem CID 57197648) has the molecular formula C31H61N3O2 and a molecular weight of 507.85 g/mol. Its IUPAC name is 1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol
PubChem CID57197648
Molecular FormulaC31H61N3O2
Molecular Weight507.85 g/mol
Exact Mass507.48
IUPAC Name1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol
SMILESCCCCCCCCCNN(CCCCCCCCC)c1cc(O)n(CCCCCCCCC)c1O
InChIInChI=1S/C31H61N3O2/c1-4-7-10-13-16-19-22-25-32-34(27-24-21-18-15-12-9-6-3)29-28-30(35)33(31(29)36)26-23-20-17-14-11-8-5-2/h28,32,35-36H,4-27H2,1-3H3
InChIKeySDZCTRKLJQHOHP-UHFFFAOYSA-N
XLogP9.46
TPSA60.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.85
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(Dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol
CID 54494591
1-Nonyl-3-(octylamino)pyrrole-2,5-diol
CID 54564904
3-[dodecyl(octyl)amino]-1H-pyrrole-2,5-diol
CID 57076371
N-(2,5-dihydroxy-1H-pyrrol-3-yl)-N-dodecylacetamide
CID 57288120
1-Decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol
CID 57294701
3-Amino-1-(2-methoxyethyl)pyrrole-2,5-diol
CID 90685159
1-(Methylamino)-3-(propan-2-ylamino)pyrrole-2,5-diol
CID 90775006

Frequently Asked Questions

What is the IUPAC name of 1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol?
The IUPAC name of 1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol (CID 57197648) is 1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol.
What is the SMILES notation for 1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol?
The canonical SMILES for 1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol is CCCCCCCCCNN(CCCCCCCCC)c1cc(O)n(CCCCCCCCC)c1O.
What is the InChIKey of 1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol?
The InChIKey is SDZCTRKLJQHOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N3O2/c1-4-7-10-13-16-19-22-25-32-34(27-24-21-18-15-12-9-6-3)29-28-30(35)33(31(29)36)26-23-20-17-14-11-8-5-2/h28,32,35-36H,4-27H2,1-3H3.
What are the key properties of 1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol?
1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol has a molecular weight of 507.85 g/mol, XLogP of 9.46, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonyl-3-[nonyl-(nonylamino)amino]pyrrole-2,5-diol is sourced from PubChem (CID 57197648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).