sodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride

C17H19N2Na — CID 174050027

IUPACsodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride
SMILESCCC(C)Nc1cc2ccccc2c2cnccc12.[H-].[Na+]
InChIInChI=1S/C17H18N2.Na.H/c1-3-12(2)19-17-10-13-6-4-5-7-14(13)16-11-18-9-8-15(16)17;;/h4-12,19H,3H2,1-2H3;;/q;+1;-1
InChIKeyLXCBRMXTDTURET-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.71
Rot. Bonds3

About sodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride

sodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride (PubChem CID 174050027) has the molecular formula C17H19N2Na and a molecular weight of 274.34 g/mol. Its IUPAC name is sodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride.

Molecular Properties

Compound Namesodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride
PubChem CID174050027
Molecular FormulaC17H19N2Na
Molecular Weight274.34 g/mol
Exact Mass274.14
IUPAC Namesodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride
SMILESCCC(C)Nc1cc2ccccc2c2cnccc12.[H-].[Na+]
InChIInChI=1S/C17H18N2.Na.H/c1-3-12(2)19-17-10-13-6-4-5-7-14(13)16-11-18-9-8-15(16)17;;/h4-12,19H,3H2,1-2H3;;/q;+1;-1
InChIKeyLXCBRMXTDTURET-UHFFFAOYSA-N
XLogP1.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride?
The IUPAC name of sodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride (CID 174050027) is sodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride.
What is the SMILES notation for sodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride?
The canonical SMILES for sodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride is CCC(C)Nc1cc2ccccc2c2cnccc12.[H-].[Na+].
What is the InChIKey of sodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride?
The InChIKey is LXCBRMXTDTURET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2.Na.H/c1-3-12(2)19-17-10-13-6-4-5-7-14(13)16-11-18-9-8-15(16)17;;/h4-12,19H,3H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride?
sodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride has a molecular weight of 274.34 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-butan-2-ylbenzo[h]isoquinolin-5-amine;hydride is sourced from PubChem (CID 174050027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).