5-(1-adamantylmethylamino)pentyl-trimethylazanium bromide

C19H37BrN2 — CID 52947279

IUPAC5-(1-adamantylmethylamino)pentyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCCCCNCC12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C19H37N2.BrH/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;1H/q+1;/p-1
InChIKeyHDRKBDYRBYLIRC-UHFFFAOYSA-M
MW373.42 g/mol
LogP0.67
Rot. Bonds8

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

5-(1-adamantylmethylamino)pentyl-trimethylazanium bromide (PubChem CID 52947279) has the molecular formula C19H37BrN2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 5-(1-adamantylmethylamino)pentyl-trimethylazanium bromide.

Molecular Properties

Compound Name5-(1-adamantylmethylamino)pentyl-trimethylazanium bromide
PubChem CID52947279
Molecular FormulaC19H37BrN2
Molecular Weight373.42 g/mol
Exact Mass372.21
IUPAC Name5-(1-adamantylmethylamino)pentyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCCCCNCC12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C19H37N2.BrH/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;1H/q+1;/p-1
InChIKeyHDRKBDYRBYLIRC-UHFFFAOYSA-M
XLogP0.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 50.67
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?
The IUPAC name of 5-(1-adamantylmethylamino)pentyl-trimethylazanium bromide (CID 52947279) is 5-(1-adamantylmethylamino)pentyl-trimethylazanium bromide.
What is the SMILES notation for 5-(1-adamantylmethylamino)pentyl-trimethylazanium bromide?
The canonical SMILES for 5-(1-adamantylmethylamino)pentyl-trimethylazanium bromide is C[N+](C)(C)CCCCCNCC12CC3CC(CC(C3)C1)C2.[Br-].
What is the InChIKey of 5-(1-adamantylmethylamino)pentyl-trimethylazanium bromide?
The InChIKey is HDRKBDYRBYLIRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H37N2.BrH/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;1H/q+1;/p-1.
What are the key properties of 5-(1-adamantylmethylamino)pentyl-trimethylazanium bromide?
5-(1-adamantylmethylamino)pentyl-trimethylazanium bromide has a molecular weight of 373.42 g/mol, XLogP of 0.67, 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 is sourced from PubChem (CID 52947279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).