9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium

C12H12N+ — CID 154411977

IUPAC9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium
SMILESC1=C[N+]2=c3ccccc3=CC2CC1
InChIInChI=1S/C12H12N/c1-2-7-12-10(5-1)9-11-6-3-4-8-13(11)12/h1-2,4-5,7-9,11H,3,6H2/q+1
InChIKeyWFSAMFJQQYOXNA-UHFFFAOYSA-N
MW170.23 g/mol
LogP0.65
Rot. Bonds

About 9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium

9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium (PubChem CID 154411977) has the molecular formula C12H12N+ and a molecular weight of 170.23 g/mol. Its IUPAC name is 9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium.

Molecular Properties

Compound Name9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium
PubChem CID154411977
Molecular FormulaC12H12N+
Molecular Weight170.23 g/mol
Exact Mass170.10
IUPAC Name9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium
SMILESC1=C[N+]2=c3ccccc3=CC2CC1
InChIInChI=1S/C12H12N/c1-2-7-12-10(5-1)9-11-6-3-4-8-13(11)12/h1-2,4-5,7-9,11H,3,6H2/q+1
InChIKeyWFSAMFJQQYOXNA-UHFFFAOYSA-N
XLogP0.65
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 50.65
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 9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium?
The IUPAC name of 9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium (CID 154411977) is 9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium.
What is the SMILES notation for 9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium?
The canonical SMILES for 9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium is C1=C[N+]2=c3ccccc3=CC2CC1.
What is the InChIKey of 9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium?
The InChIKey is WFSAMFJQQYOXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N/c1-2-7-12-10(5-1)9-11-6-3-4-8-13(11)12/h1-2,4-5,7-9,11H,3,6H2/q+1.
What are the key properties of 9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium?
9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium has a molecular weight of 170.23 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9a-dihydro-8H-pyrido[1,2-a]indol-5-ium is sourced from PubChem (CID 154411977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).