5-(1-adamantylmethylamino)pentyl-trimethylazanium

C19H37N2+ — CID 3248290

IUPAC5-(1-adamantylmethylamino)pentyl-trimethylazanium
SMILESC[N+](C)(C)CCCCCNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H37N2/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/q+1
InChIKeyIWYZMMIPAJDJBN-UHFFFAOYSA-N
MW293.52 g/mol
LogP3.67
Rot. Bonds8

About 5-(1-adamantylmethylamino)pentyl-trimethylazanium

5-(1-adamantylmethylamino)pentyl-trimethylazanium (PubChem CID 3248290) has the molecular formula C19H37N2+ and a molecular weight of 293.52 g/mol. Its IUPAC name is 5-(1-adamantylmethylamino)pentyl-trimethylazanium.

Molecular Properties

Compound Name5-(1-adamantylmethylamino)pentyl-trimethylazanium
PubChem CID3248290
Molecular FormulaC19H37N2+
Molecular Weight293.52 g/mol
Exact Mass293.30
IUPAC Name5-(1-adamantylmethylamino)pentyl-trimethylazanium
SMILESC[N+](C)(C)CCCCCNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H37N2/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/q+1
InChIKeyIWYZMMIPAJDJBN-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.52
LogP ≤ 53.67
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?
The IUPAC name of 5-(1-adamantylmethylamino)pentyl-trimethylazanium (CID 3248290) is 5-(1-adamantylmethylamino)pentyl-trimethylazanium.
What is the SMILES notation for 5-(1-adamantylmethylamino)pentyl-trimethylazanium?
The canonical SMILES for 5-(1-adamantylmethylamino)pentyl-trimethylazanium is C[N+](C)(C)CCCCCNCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-(1-adamantylmethylamino)pentyl-trimethylazanium?
The InChIKey is IWYZMMIPAJDJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2/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/q+1.
What are the key properties of 5-(1-adamantylmethylamino)pentyl-trimethylazanium?
5-(1-adamantylmethylamino)pentyl-trimethylazanium has a molecular weight of 293.52 g/mol, XLogP of 3.67, 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 is sourced from PubChem (CID 3248290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).