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

C14H31N2+ — CID 161170921

IUPAC(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane
SMILESC.C.C.C[C@@]12C=CCC[N+]1=CCC=CC2.N
InChIInChI=1S/C11H16N.3CH4.H3N/c1-11-7-3-2-5-9-12(11)10-6-4-8-11;;;;/h2-4,8-9H,5-7,10H2,1H3;3*1H4;1H3/q+1;;;;/t11-;;;;/m1..../s1
InChIKeyGLGUUMIDZQMFTA-LOSFGHDGSA-N
MW227.42 g/mol
LogP4.21
Rot. Bonds

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

(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane (PubChem CID 161170921) has the molecular formula C14H31N2+ and a molecular weight of 227.42 g/mol. Its IUPAC name is (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane.

Molecular Properties

Compound Name(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane
PubChem CID161170921
Molecular FormulaC14H31N2+
Molecular Weight227.42 g/mol
Exact Mass227.25
IUPAC Name(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane
SMILESC.C.C.C[C@@]12C=CCC[N+]1=CCC=CC2.N
InChIInChI=1S/C11H16N.3CH4.H3N/c1-11-7-3-2-5-9-12(11)10-6-4-8-11;;;;/h2-4,8-9H,5-7,10H2,1H3;3*1H4;1H3/q+1;;;;/t11-;;;;/m1..../s1
InChIKeyGLGUUMIDZQMFTA-LOSFGHDGSA-N
XLogP4.21
TPSA38.01 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane with MolForge

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Related Compounds

(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium
CID 58850616
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

Frequently Asked Questions

What is the IUPAC name of (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane?
The IUPAC name of (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane (CID 161170921) is (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane.
What is the SMILES notation for (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane?
The canonical SMILES for (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane is C.C.C.C[C@@]12C=CCC[N+]1=CCC=CC2.N.
What is the InChIKey of (10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane?
The InChIKey is GLGUUMIDZQMFTA-LOSFGHDGSA-N. The full InChI is InChI=1S/C11H16N.3CH4.H3N/c1-11-7-3-2-5-9-12(11)10-6-4-8-11;;;;/h2-4,8-9H,5-7,10H2,1H3;3*1H4;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;azane;methane?
(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium;azane;methane has a molecular weight of 227.42 g/mol, XLogP of 4.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 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;azane;methane is sourced from PubChem (CID 161170921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).