2-(4-decylpiperazin-1-yl)-6-nitroquinoline

C23H34N4O2 — CID 71762796

IUPAC2-(4-decylpiperazin-1-yl)-6-nitroquinoline
SMILESCCCCCCCCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C23H34N4O2/c1-2-3-4-5-6-7-8-9-14-25-15-17-26(18-16-25)23-13-10-20-19-21(27(28)29)11-12-22(20)24-23/h10-13,19H,2-9,14-18H2,1H3
InChIKeyHXSXQCHMIFDRNR-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.41
Rot. Bonds11

About 2-(4-decylpiperazin-1-yl)-6-nitroquinoline

2-(4-decylpiperazin-1-yl)-6-nitroquinoline (PubChem CID 71762796) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-(4-decylpiperazin-1-yl)-6-nitroquinoline.

Molecular Properties

Compound Name2-(4-decylpiperazin-1-yl)-6-nitroquinoline
PubChem CID71762796
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name2-(4-decylpiperazin-1-yl)-6-nitroquinoline
SMILESCCCCCCCCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C23H34N4O2/c1-2-3-4-5-6-7-8-9-14-25-15-17-26(18-16-25)23-13-10-20-19-21(27(28)29)11-12-22(20)24-23/h10-13,19H,2-9,14-18H2,1H3
InChIKeyHXSXQCHMIFDRNR-UHFFFAOYSA-N
XLogP5.41
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-(4-decylpiperazin-1-yl)-6-nitroquinoline?
The IUPAC name of 2-(4-decylpiperazin-1-yl)-6-nitroquinoline (CID 71762796) is 2-(4-decylpiperazin-1-yl)-6-nitroquinoline.
What is the SMILES notation for 2-(4-decylpiperazin-1-yl)-6-nitroquinoline?
The canonical SMILES for 2-(4-decylpiperazin-1-yl)-6-nitroquinoline is CCCCCCCCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of 2-(4-decylpiperazin-1-yl)-6-nitroquinoline?
The InChIKey is HXSXQCHMIFDRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-2-3-4-5-6-7-8-9-14-25-15-17-26(18-16-25)23-13-10-20-19-21(27(28)29)11-12-22(20)24-23/h10-13,19H,2-9,14-18H2,1H3.
What are the key properties of 2-(4-decylpiperazin-1-yl)-6-nitroquinoline?
2-(4-decylpiperazin-1-yl)-6-nitroquinoline has a molecular weight of 398.55 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decylpiperazin-1-yl)-6-nitroquinoline is sourced from PubChem (CID 71762796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).