1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium

C12H18N+ — CID 123491289

IUPAC1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium
SMILESCC1C=CC=CC2=[N+]1CCC2(C)C
InChIInChI=1S/C12H18N/c1-10-6-4-5-7-11-12(2,3)8-9-13(10)11/h4-7,10H,8-9H2,1-3H3/q+1
InChIKeyWVYRZHKFSJXGSD-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.38
Rot. Bonds

About 1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium

1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium (PubChem CID 123491289) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is 1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium.

Molecular Properties

Compound Name1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium
PubChem CID123491289
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Name1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium
SMILESCC1C=CC=CC2=[N+]1CCC2(C)C
InChIInChI=1S/C12H18N/c1-10-6-4-5-7-11-12(2,3)8-9-13(10)11/h4-7,10H,8-9H2,1-3H3/q+1
InChIKeyWVYRZHKFSJXGSD-UHFFFAOYSA-N
XLogP2.38
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1'-Methylspiro[2,3-dihydro-1-benzazepine-4,3'-pyrrolidine]
CID 153905630
(3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium
CID 122386249

Frequently Asked Questions

What is the IUPAC name of 1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium?
The IUPAC name of 1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium (CID 123491289) is 1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium.
What is the SMILES notation for 1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium?
The canonical SMILES for 1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium is CC1C=CC=CC2=[N+]1CCC2(C)C.
What is the InChIKey of 1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium?
The InChIKey is WVYRZHKFSJXGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N/c1-10-6-4-5-7-11-12(2,3)8-9-13(10)11/h4-7,10H,8-9H2,1-3H3/q+1.
What are the key properties of 1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium?
1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium has a molecular weight of 176.28 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-trimethyl-3,5-dihydro-2H-pyrrolo[1,2-a]azepin-4-ium is sourced from PubChem (CID 123491289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).