6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane]

C18H27INO+ — CID 12857915

IUPAC6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane]
SMILESCC(C)(C)c1cc(I)c2c(c1)C[N+](C)(C)C1(CCCC1)O2
InChIInChI=1S/C18H27INO/c1-17(2,3)14-10-13-12-20(4,5)18(8-6-7-9-18)21-16(13)15(19)11-14/h10-11H,6-9,12H2,1-5H3/q+1
InChIKeyQXGCHAQBPURXSU-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.83
Rot. Bonds

About 6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane]

6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane] (PubChem CID 12857915) has the molecular formula C18H27INO+ and a molecular weight of 400.32 g/mol. Its IUPAC name is 6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane].

Molecular Properties

Compound Name6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane]
PubChem CID12857915
Molecular FormulaC18H27INO+
Molecular Weight400.32 g/mol
Exact Mass400.11
IUPAC Name6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane]
SMILESCC(C)(C)c1cc(I)c2c(c1)C[N+](C)(C)C1(CCCC1)O2
InChIInChI=1S/C18H27INO/c1-17(2,3)14-10-13-12-20(4,5)18(8-6-7-9-18)21-16(13)15(19)11-14/h10-11H,6-9,12H2,1-5H3/q+1
InChIKeyQXGCHAQBPURXSU-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane]?
The IUPAC name of 6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane] (CID 12857915) is 6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane].
What is the SMILES notation for 6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane]?
The canonical SMILES for 6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane] is CC(C)(C)c1cc(I)c2c(c1)C[N+](C)(C)C1(CCCC1)O2.
What is the InChIKey of 6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane]?
The InChIKey is QXGCHAQBPURXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27INO/c1-17(2,3)14-10-13-12-20(4,5)18(8-6-7-9-18)21-16(13)15(19)11-14/h10-11H,6-9,12H2,1-5H3/q+1.
What are the key properties of 6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane]?
6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane] has a molecular weight of 400.32 g/mol, XLogP of 4.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-iodo-3,3-dimethylspiro[4H-1,3-benzoxazin-3-ium-2,1'-cyclopentane] is sourced from PubChem (CID 12857915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).