2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium

C14H26N+ — CID 138977092

IUPAC2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium
SMILESCC1(C)CCC(C)(C)C2C[CH+]CCC2N1
InChIInChI=1S/C14H26N/c1-13(2)9-10-14(3,4)15-12-8-6-5-7-11(12)13/h5,11-12,15H,6-10H2,1-4H3/q+1
InChIKeyRHVGINPBVBNJNZ-UHFFFAOYSA-N
MW208.37 g/mol
LogP3.55
Rot. Bonds

About 2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium

2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium (PubChem CID 138977092) has the molecular formula C14H26N+ and a molecular weight of 208.37 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium
PubChem CID138977092
Molecular FormulaC14H26N+
Molecular Weight208.37 g/mol
Exact Mass208.21
IUPAC Name2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium
SMILESCC1(C)CCC(C)(C)C2C[CH+]CCC2N1
InChIInChI=1S/C14H26N/c1-13(2)9-10-14(3,4)15-12-8-6-5-7-11(12)13/h5,11-12,15H,6-10H2,1-4H3/q+1
InChIKeyRHVGINPBVBNJNZ-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium?
The IUPAC name of 2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium (CID 138977092) is 2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium.
What is the SMILES notation for 2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium?
The canonical SMILES for 2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium is CC1(C)CCC(C)(C)C2C[CH+]CCC2N1.
What is the InChIKey of 2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium?
The InChIKey is RHVGINPBVBNJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N/c1-13(2)9-10-14(3,4)15-12-8-6-5-7-11(12)13/h5,11-12,15H,6-10H2,1-4H3/q+1.
What are the key properties of 2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium?
2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium has a molecular weight of 208.37 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-3,4,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-7-ylium is sourced from PubChem (CID 138977092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).