(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium

C11H16N+ — CID 58850616

IUPAC(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium
SMILESC[C@@]12C=CCC[N+]1=CCC=CC2
InChIInChI=1S/C11H16N/c1-11-7-3-2-5-9-12(11)10-6-4-8-11/h2-4,8-9H,5-7,10H2,1H3/q+1/t11-/m1/s1
InChIKeyHNRAREQRQYLADS-LLVKDONJSA-N
MW162.26 g/mol
LogP2.14
Rot. Bonds

About (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium

(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium (PubChem CID 58850616) has the molecular formula C11H16N+ and a molecular weight of 162.26 g/mol. Its IUPAC name is (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium
PubChem CID58850616
Molecular FormulaC11H16N+
Molecular Weight162.26 g/mol
Exact Mass162.13
IUPAC Name(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium
SMILESC[C@@]12C=CCC[N+]1=CCC=CC2
InChIInChI=1S/C11H16N/c1-11-7-3-2-5-9-12(11)10-6-4-8-11/h2-4,8-9H,5-7,10H2,1H3/q+1/t11-/m1/s1
InChIKeyHNRAREQRQYLADS-LLVKDONJSA-N
XLogP2.14
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-Trimethyl-1-azoniacycloundeca-4,8,11-triene
CID 123271073
1-Tert-butyl-2,5-dihydropyridin-1-ium
CID 144336524
(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane
CID 157516385
(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane
CID 161170921
[(E)-hex-2-enyl]-(2-methylpropyl)-(2-methylpropylidene)azanium chloride
CID 10354528
[(E)-hex-2-enyl]-(2-methylpropyl)-(2-methylpropylidene)azanium
CID 10354529

Frequently Asked Questions

What is the IUPAC name of (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium?
The IUPAC name of (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium (CID 58850616) is (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium.
What is the SMILES notation for (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium?
The canonical SMILES for (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium is C[C@@]12C=CCC[N+]1=CCC=CC2.
What is the InChIKey of (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium?
The InChIKey is HNRAREQRQYLADS-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16N/c1-11-7-3-2-5-9-12(11)10-6-4-8-11/h2-4,8-9H,5-7,10H2,1H3/q+1/t11-/m1/s1.
What are the key properties of (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium?
(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium has a molecular weight of 162.26 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium is sourced from PubChem (CID 58850616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).