5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide

C19H38Br2N2 — CID 6604954

IUPAC5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide
SMILESBr.C[N+](C)(C)CCCCCNCC12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C19H37N2.2BrH/c1-21(2,3)8-6-4-5-7-20-15-19-12-16-9-17(13-19)11-18(10-16)14-19;;/h16-18,20H,4-15H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyCQTDZUSQSTUZDA-UHFFFAOYSA-M
MW454.34 g/mol
LogP1.25
Rot. Bonds8

About 5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide

5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide (PubChem CID 6604954) has the molecular formula C19H38Br2N2 and a molecular weight of 454.34 g/mol. Its IUPAC name is 5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide.

Molecular Properties

Compound Name5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide
PubChem CID6604954
Molecular FormulaC19H38Br2N2
Molecular Weight454.34 g/mol
Exact Mass452.14
IUPAC Name5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide
SMILESBr.C[N+](C)(C)CCCCCNCC12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C19H37N2.2BrH/c1-21(2,3)8-6-4-5-7-20-15-19-12-16-9-17(13-19)11-18(10-16)14-19;;/h16-18,20H,4-15H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyCQTDZUSQSTUZDA-UHFFFAOYSA-M
XLogP1.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide?
The IUPAC name of 5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide (CID 6604954) is 5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide.
What is the SMILES notation for 5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide?
The canonical SMILES for 5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide is Br.C[N+](C)(C)CCCCCNCC12CC3CC(CC(C3)C1)C2.[Br-].
What is the InChIKey of 5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide?
The InChIKey is CQTDZUSQSTUZDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H37N2.2BrH/c1-21(2,3)8-6-4-5-7-20-15-19-12-16-9-17(13-19)11-18(10-16)14-19;;/h16-18,20H,4-15H2,1-3H3;2*1H/q+1;;/p-1.
What are the key properties of 5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide?
5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide has a molecular weight of 454.34 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantylmethylamino)pentyl-trimethylazanium;bromide;hydrobromide is sourced from PubChem (CID 6604954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).