8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium

C20H26NO2+ — CID 20783631

IUPAC8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium
SMILESCOc1cc2c(c(C34CC5CC(CC(C5)C3)C4)c1)OC[N+](C)=C2
InChIInChI=1S/C20H26NO2/c1-21-11-16-6-17(22-2)7-18(19(16)23-12-21)20-8-13-3-14(9-20)5-15(4-13)10-20/h6-7,11,13-15H,3-5,8-10,12H2,1-2H3/q+1
InChIKeyHTEWKHYPUUHYSO-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.57
Rot. Bonds2

About 8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium

8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium (PubChem CID 20783631) has the molecular formula C20H26NO2+ and a molecular weight of 312.43 g/mol. Its IUPAC name is 8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium
PubChem CID20783631
Molecular FormulaC20H26NO2+
Molecular Weight312.43 g/mol
Exact Mass312.20
IUPAC Name8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium
SMILESCOc1cc2c(c(C34CC5CC(CC(C5)C3)C4)c1)OC[N+](C)=C2
InChIInChI=1S/C20H26NO2/c1-21-11-16-6-17(22-2)7-18(19(16)23-12-21)20-8-13-3-14(9-20)5-15(4-13)10-20/h6-7,11,13-15H,3-5,8-10,12H2,1-2H3/q+1
InChIKeyHTEWKHYPUUHYSO-UHFFFAOYSA-N
XLogP3.57
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium (CID 20783631) is 8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium is COc1cc2c(c(C34CC5CC(CC(C5)C3)C4)c1)OC[N+](C)=C2.
What is the InChIKey of 8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is HTEWKHYPUUHYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO2/c1-21-11-16-6-17(22-2)7-18(19(16)23-12-21)20-8-13-3-14(9-20)5-15(4-13)10-20/h6-7,11,13-15H,3-5,8-10,12H2,1-2H3/q+1.
What are the key properties of 8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium?
8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 312.43 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-adamantyl)-6-methoxy-3-methyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20783631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).