3-(heptylamino)-1-nonylpyrrole-2,5-diol

C20H38N2O2 — CID 54020850

IUPAC3-(heptylamino)-1-nonylpyrrole-2,5-diol
SMILESCCCCCCCCCn1c(O)cc(NCCCCCCC)c1O
InChIInChI=1S/C20H38N2O2/c1-3-5-7-9-10-12-14-16-22-19(23)17-18(20(22)24)21-15-13-11-8-6-4-2/h17,21,23-24H,3-16H2,1-2H3
InChIKeyKYUVMLWIDONMDD-UHFFFAOYSA-N
MW338.54 g/mol
LogP6.03
Rot. Bonds15

About 3-(heptylamino)-1-nonylpyrrole-2,5-diol

3-(heptylamino)-1-nonylpyrrole-2,5-diol (PubChem CID 54020850) has the molecular formula C20H38N2O2 and a molecular weight of 338.54 g/mol. Its IUPAC name is 3-(heptylamino)-1-nonylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-(heptylamino)-1-nonylpyrrole-2,5-diol
PubChem CID54020850
Molecular FormulaC20H38N2O2
Molecular Weight338.54 g/mol
Exact Mass338.29
IUPAC Name3-(heptylamino)-1-nonylpyrrole-2,5-diol
SMILESCCCCCCCCCn1c(O)cc(NCCCCCCC)c1O
InChIInChI=1S/C20H38N2O2/c1-3-5-7-9-10-12-14-16-22-19(23)17-18(20(22)24)21-15-13-11-8-6-4-2/h17,21,23-24H,3-16H2,1-2H3
InChIKeyKYUVMLWIDONMDD-UHFFFAOYSA-N
XLogP6.03
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(heptylamino)-1-nonylpyrrole-2,5-diol?
The IUPAC name of 3-(heptylamino)-1-nonylpyrrole-2,5-diol (CID 54020850) is 3-(heptylamino)-1-nonylpyrrole-2,5-diol.
What is the SMILES notation for 3-(heptylamino)-1-nonylpyrrole-2,5-diol?
The canonical SMILES for 3-(heptylamino)-1-nonylpyrrole-2,5-diol is CCCCCCCCCn1c(O)cc(NCCCCCCC)c1O.
What is the InChIKey of 3-(heptylamino)-1-nonylpyrrole-2,5-diol?
The InChIKey is KYUVMLWIDONMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O2/c1-3-5-7-9-10-12-14-16-22-19(23)17-18(20(22)24)21-15-13-11-8-6-4-2/h17,21,23-24H,3-16H2,1-2H3.
What are the key properties of 3-(heptylamino)-1-nonylpyrrole-2,5-diol?
3-(heptylamino)-1-nonylpyrrole-2,5-diol has a molecular weight of 338.54 g/mol, XLogP of 6.03, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptylamino)-1-nonylpyrrole-2,5-diol is sourced from PubChem (CID 54020850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).