[3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium

C18H36N2+2 — CID 139145155

IUPAC[3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium
SMILESCC12CC3(C)CC([N+](C)(C)C)(C1)CC([N+](C)(C)C)(C2)C3
InChIInChI=1S/C18H36N2/c1-15-9-16(2)12-17(10-15,19(3,4)5)14-18(11-15,13-16)20(6,7)8/h9-14H2,1-8H3/q+2
InChIKeyYWZNZHSPJKGSJH-UHFFFAOYSA-N
MW280.50 g/mol
LogP3.27
Rot. Bonds2

About [3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium

[3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium (PubChem CID 139145155) has the molecular formula C18H36N2+2 and a molecular weight of 280.50 g/mol. Its IUPAC name is [3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium.

Molecular Properties

Compound Name[3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium
PubChem CID139145155
Molecular FormulaC18H36N2+2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name[3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium
SMILESCC12CC3(C)CC([N+](C)(C)C)(C1)CC([N+](C)(C)C)(C2)C3
InChIInChI=1S/C18H36N2/c1-15-9-16(2)12-17(10-15,19(3,4)5)14-18(11-15,13-16)20(6,7)8/h9-14H2,1-8H3/q+2
InChIKeyYWZNZHSPJKGSJH-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium?
The IUPAC name of [3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium (CID 139145155) is [3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium.
What is the SMILES notation for [3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium?
The canonical SMILES for [3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium is CC12CC3(C)CC([N+](C)(C)C)(C1)CC([N+](C)(C)C)(C2)C3.
What is the InChIKey of [3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium?
The InChIKey is YWZNZHSPJKGSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2/c1-15-9-16(2)12-17(10-15,19(3,4)5)14-18(11-15,13-16)20(6,7)8/h9-14H2,1-8H3/q+2.
What are the key properties of [3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium?
[3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium has a molecular weight of 280.50 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-7-(trimethylazaniumyl)-1-adamantyl]-trimethylazanium is sourced from PubChem (CID 139145155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).