1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium

C18H25Cl7N+ — CID 174728146

IUPAC1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H5Cl7.C8H20N/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-5-9(6-2,7-3)8-4/h1-5H;5-8H2,1-4H3/q;+1
InChIKeyKVCVXOSRUQZNHP-UHFFFAOYSA-N
MW503.58 g/mol
LogP7.12
Rot. Bonds4

About 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium

1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium (PubChem CID 174728146) has the molecular formula C18H25Cl7N+ and a molecular weight of 503.58 g/mol. Its IUPAC name is 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium.

Molecular Properties

Compound Name1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium
PubChem CID174728146
Molecular FormulaC18H25Cl7N+
Molecular Weight503.58 g/mol
Exact Mass499.98
IUPAC Name1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H5Cl7.C8H20N/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-5-9(6-2,7-3)8-4/h1-5H;5-8H2,1-4H3/q;+1
InChIKeyKVCVXOSRUQZNHP-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium?
The IUPAC name of 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium (CID 174728146) is 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium.
What is the SMILES notation for 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium?
The canonical SMILES for 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium is CC[N+](CC)(CC)CC.ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl.
What is the InChIKey of 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium?
The InChIKey is KVCVXOSRUQZNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl7.C8H20N/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-5-9(6-2,7-3)8-4/h1-5H;5-8H2,1-4H3/q;+1.
What are the key properties of 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium?
1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium has a molecular weight of 503.58 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium is sourced from PubChem (CID 174728146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).