1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium

C10H18N+ — CID 90986150

IUPAC1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium
SMILESCC1=C[N+](C)=C(C)C(C)CC1
InChIInChI=1S/C10H18N/c1-8-5-6-9(2)10(3)11(4)7-8/h7,9H,5-6H2,1-4H3/q+1
InChIKeyYKWKETKKSYRGBS-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.42
Rot. Bonds

About 1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium

1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium (PubChem CID 90986150) has the molecular formula C10H18N+ and a molecular weight of 152.26 g/mol. Its IUPAC name is 1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium.

Molecular Properties

Compound Name1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium
PubChem CID90986150
Molecular FormulaC10H18N+
Molecular Weight152.26 g/mol
Exact Mass152.14
IUPAC Name1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium
SMILESCC1=C[N+](C)=C(C)C(C)CC1
InChIInChI=1S/C10H18N/c1-8-5-6-9(2)10(3)11(4)7-8/h7,9H,5-6H2,1-4H3/q+1
InChIKeyYKWKETKKSYRGBS-UHFFFAOYSA-N
XLogP2.42
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium?
The IUPAC name of 1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium (CID 90986150) is 1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium.
What is the SMILES notation for 1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium?
The canonical SMILES for 1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium is CC1=C[N+](C)=C(C)C(C)CC1.
What is the InChIKey of 1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium?
The InChIKey is YKWKETKKSYRGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N/c1-8-5-6-9(2)10(3)11(4)7-8/h7,9H,5-6H2,1-4H3/q+1.
What are the key properties of 1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium?
1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium has a molecular weight of 152.26 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetramethyl-4,5-dihydro-3H-azepin-1-ium is sourced from PubChem (CID 90986150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).