1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium

C9H14N+ — CID 20749701

IUPAC1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium
SMILESC[N+]1=C2CCCCC2=CC1
InChIInChI=1S/C9H14N/c1-10-7-6-8-4-2-3-5-9(8)10/h6H,2-5,7H2,1H3/q+1
InChIKeyZZKWXFAEVVBNOI-UHFFFAOYSA-N
MW136.22 g/mol
LogP1.58
Rot. Bonds

About 1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium

1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium (PubChem CID 20749701) has the molecular formula C9H14N+ and a molecular weight of 136.22 g/mol. Its IUPAC name is 1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium.

Molecular Properties

Compound Name1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium
PubChem CID20749701
Molecular FormulaC9H14N+
Molecular Weight136.22 g/mol
Exact Mass136.11
IUPAC Name1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium
SMILESC[N+]1=C2CCCCC2=CC1
InChIInChI=1S/C9H14N/c1-10-7-6-8-4-2-3-5-9(8)10/h6H,2-5,7H2,1H3/q+1
InChIKeyZZKWXFAEVVBNOI-UHFFFAOYSA-N
XLogP1.58
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 51.58
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

6,7-dihydro-2H-cyclopenta[b]pyridine
CID 19100511
N,N-dipropyl-4,5,6,7-tetrahydro-2H-indol-5-amine
CID 23463958
1,7-dimethyl-2H-indol-1-ium
CID 59175924
1,4-dimethyl-2H-indol-1-ium
CID 60119061
4,5,6,7-tetrahydro-2H-indole
CID 69011294
1,4-dimethyl-2H-indol-1-ium;ethane
CID 90707503
5,6-Diethyl-2,3-dihydropyridine
CID 90830451
2-Methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene
CID 91142984
4,7-dihydro-2H-indole
CID 91207340
1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium
CID 123216459
6-Methyl-5-propyl-2,3-dihydropyridine
CID 123596686
5-Methyl-6-propyl-2,3-dihydropyridine
CID 123616339

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium?
The IUPAC name of 1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium (CID 20749701) is 1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium.
What is the SMILES notation for 1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium?
The canonical SMILES for 1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium is C[N+]1=C2CCCCC2=CC1.
What is the InChIKey of 1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium?
The InChIKey is ZZKWXFAEVVBNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N/c1-10-7-6-8-4-2-3-5-9(8)10/h6H,2-5,7H2,1H3/q+1.
What are the key properties of 1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium?
1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium has a molecular weight of 136.22 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium is sourced from PubChem (CID 20749701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).