1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol

C34H67N3O2 — CID 57294701

IUPAC1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol
SMILESCCCCCCCCCCNN(CCCCCCCCCC)c1cc(O)n(CCCCCCCCCC)c1O
InChIInChI=1S/C34H67N3O2/c1-4-7-10-13-16-19-22-25-28-35-37(30-27-24-21-18-15-12-9-6-3)32-31-33(38)36(34(32)39)29-26-23-20-17-14-11-8-5-2/h31,35,38-39H,4-30H2,1-3H3
InChIKeySUSCIEQTWNJESL-UHFFFAOYSA-N
MW549.93 g/mol
LogP10.63
Rot. Bonds29

About 1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol

1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol (PubChem CID 57294701) has the molecular formula C34H67N3O2 and a molecular weight of 549.93 g/mol. Its IUPAC name is 1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol
PubChem CID57294701
Molecular FormulaC34H67N3O2
Molecular Weight549.93 g/mol
Exact Mass549.52
IUPAC Name1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol
SMILESCCCCCCCCCCNN(CCCCCCCCCC)c1cc(O)n(CCCCCCCCCC)c1O
InChIInChI=1S/C34H67N3O2/c1-4-7-10-13-16-19-22-25-28-35-37(30-27-24-21-18-15-12-9-6-3)32-31-33(38)36(34(32)39)29-26-23-20-17-14-11-8-5-2/h31,35,38-39H,4-30H2,1-3H3
InChIKeySUSCIEQTWNJESL-UHFFFAOYSA-N
XLogP10.63
TPSA60.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 510.63
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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Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol?
The IUPAC name of 1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol (CID 57294701) is 1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol.
What is the SMILES notation for 1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol?
The canonical SMILES for 1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol is CCCCCCCCCCNN(CCCCCCCCCC)c1cc(O)n(CCCCCCCCCC)c1O.
What is the InChIKey of 1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol?
The InChIKey is SUSCIEQTWNJESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67N3O2/c1-4-7-10-13-16-19-22-25-28-35-37(30-27-24-21-18-15-12-9-6-3)32-31-33(38)36(34(32)39)29-26-23-20-17-14-11-8-5-2/h31,35,38-39H,4-30H2,1-3H3.
What are the key properties of 1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol?
1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol has a molecular weight of 549.93 g/mol, XLogP of 10.63, 29 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-[decyl-(decylamino)amino]pyrrole-2,5-diol is sourced from PubChem (CID 57294701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).