triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium

C17H23N2O3+ — CID 12631408

IUPACtriethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium
SMILESCC[N+](CC)(CC)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H23N2O3/c1-4-19(5-2,6-3)13-16-10-11-17(22-16)14-8-7-9-15(12-14)18(20)21/h7-12H,4-6,13H2,1-3H3/q+1
InChIKeyDJANMJDTNYOHSA-UHFFFAOYSA-N
MW303.38 g/mol
LogP4.23
Rot. Bonds7

About triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium

triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium (PubChem CID 12631408) has the molecular formula C17H23N2O3+ and a molecular weight of 303.38 g/mol. Its IUPAC name is triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium.

Molecular Properties

Compound Nametriethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium
PubChem CID12631408
Molecular FormulaC17H23N2O3+
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Nametriethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium
SMILESCC[N+](CC)(CC)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H23N2O3/c1-4-19(5-2,6-3)13-16-10-11-17(22-16)14-8-7-9-15(12-14)18(20)21/h7-12H,4-6,13H2,1-3H3/q+1
InChIKeyDJANMJDTNYOHSA-UHFFFAOYSA-N
XLogP4.23
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 791428
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CID 785711
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CID 931663
CID 931663
CID 1375742
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CID 1540853
CID 1540853
CID 2985947
CID 2985947
CID 25161713
CID 25161713
CID 1180953
CID 1180953
CID 2131972
CID 2131972
CID 2838362
CID 2838362

Frequently Asked Questions

What is the IUPAC name of triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium?
The IUPAC name of triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium (CID 12631408) is triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium.
What is the SMILES notation for triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium?
The canonical SMILES for triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium is CC[N+](CC)(CC)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium?
The InChIKey is DJANMJDTNYOHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N2O3/c1-4-19(5-2,6-3)13-16-10-11-17(22-16)14-8-7-9-15(12-14)18(20)21/h7-12H,4-6,13H2,1-3H3/q+1.
What are the key properties of triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium?
triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium has a molecular weight of 303.38 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium is sourced from PubChem (CID 12631408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).