8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium

C18H28N+ — CID 123307918

IUPAC8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium
SMILESCCCCCCC1=CC=C2C=CC[N+](C)=CC2C1C
InChIInChI=1S/C18H28N/c1-4-5-6-7-9-16-11-12-17-10-8-13-19(3)14-18(17)15(16)2/h8,10-12,14-15,18H,4-7,9,13H2,1-3H3/q+1
InChIKeyDHSFEIBRVZPIRX-UHFFFAOYSA-N
MW258.43 g/mol
LogP4.36
Rot. Bonds5

About 8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium

8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium (PubChem CID 123307918) has the molecular formula C18H28N+ and a molecular weight of 258.43 g/mol. Its IUPAC name is 8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium.

Molecular Properties

Compound Name8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium
PubChem CID123307918
Molecular FormulaC18H28N+
Molecular Weight258.43 g/mol
Exact Mass258.22
IUPAC Name8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium
SMILESCCCCCCC1=CC=C2C=CC[N+](C)=CC2C1C
InChIInChI=1S/C18H28N/c1-4-5-6-7-9-16-11-12-17-10-8-13-19(3)14-18(17)15(16)2/h8,10-12,14-15,18H,4-7,9,13H2,1-3H3/q+1
InChIKeyDHSFEIBRVZPIRX-UHFFFAOYSA-N
XLogP4.36
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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6-Ethyl-3-methyl-3-octan-4-ylazepine
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Frequently Asked Questions

What is the IUPAC name of 8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium?
The IUPAC name of 8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium (CID 123307918) is 8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium.
What is the SMILES notation for 8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium?
The canonical SMILES for 8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium is CCCCCCC1=CC=C2C=CC[N+](C)=CC2C1C.
What is the InChIKey of 8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium?
The InChIKey is DHSFEIBRVZPIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N/c1-4-5-6-7-9-16-11-12-17-10-8-13-19(3)14-18(17)15(16)2/h8,10-12,14-15,18H,4-7,9,13H2,1-3H3/q+1.
What are the key properties of 8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium?
8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium has a molecular weight of 258.43 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hexyl-2,9-dimethyl-9,9a-dihydro-3H-2-benzazepin-2-ium is sourced from PubChem (CID 123307918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).