1,7-dimethyl-2H-indol-1-ium

C10H12N+ — CID 59175924

IUPAC1,7-dimethyl-2H-indol-1-ium
SMILESCc1cccc2c1=[N+](C)CC=2
InChIInChI=1S/C10H12N/c1-8-4-3-5-9-6-7-11(2)10(8)9/h3-6H,7H2,1-2H3/q+1
InChIKeyBTAOGUKOXMXLOY-UHFFFAOYSA-N
MW146.21 g/mol
LogP-0.09
Rot. Bonds

About 1,7-dimethyl-2H-indol-1-ium

1,7-dimethyl-2H-indol-1-ium (PubChem CID 59175924) has the molecular formula C10H12N+ and a molecular weight of 146.21 g/mol. Its IUPAC name is 1,7-dimethyl-2H-indol-1-ium.

Molecular Properties

Compound Name1,7-dimethyl-2H-indol-1-ium
PubChem CID59175924
Molecular FormulaC10H12N+
Molecular Weight146.21 g/mol
Exact Mass146.10
IUPAC Name1,7-dimethyl-2H-indol-1-ium
SMILESCc1cccc2c1=[N+](C)CC=2
InChIInChI=1S/C10H12N/c1-8-4-3-5-9-6-7-11(2)10(8)9/h3-6H,7H2,1-2H3/q+1
InChIKeyBTAOGUKOXMXLOY-UHFFFAOYSA-N
XLogP-0.09
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 5-0.09
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 1,7-dimethyl-2H-indol-1-ium?
The IUPAC name of 1,7-dimethyl-2H-indol-1-ium (CID 59175924) is 1,7-dimethyl-2H-indol-1-ium.
What is the SMILES notation for 1,7-dimethyl-2H-indol-1-ium?
The canonical SMILES for 1,7-dimethyl-2H-indol-1-ium is Cc1cccc2c1=[N+](C)CC=2.
What is the InChIKey of 1,7-dimethyl-2H-indol-1-ium?
The InChIKey is BTAOGUKOXMXLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N/c1-8-4-3-5-9-6-7-11(2)10(8)9/h3-6H,7H2,1-2H3/q+1.
What are the key properties of 1,7-dimethyl-2H-indol-1-ium?
1,7-dimethyl-2H-indol-1-ium has a molecular weight of 146.21 g/mol, XLogP of -0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-2H-indol-1-ium is sourced from PubChem (CID 59175924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).