3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium

C14H24N+ — CID 24870289

IUPAC3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium
SMILESCCC1(CC)C2=C(CCCC2)[N+](C)=C1C
InChIInChI=1S/C14H24N/c1-5-14(6-2)11(3)15(4)13-10-8-7-9-12(13)14/h5-10H2,1-4H3/q+1
InChIKeyPNIGSNHZHLGKAP-UHFFFAOYSA-N
MW206.35 g/mol
LogP3.74
Rot. Bonds2

About 3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium

3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium (PubChem CID 24870289) has the molecular formula C14H24N+ and a molecular weight of 206.35 g/mol. Its IUPAC name is 3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium.

Molecular Properties

Compound Name3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium
PubChem CID24870289
Molecular FormulaC14H24N+
Molecular Weight206.35 g/mol
Exact Mass206.19
IUPAC Name3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium
SMILESCCC1(CC)C2=C(CCCC2)[N+](C)=C1C
InChIInChI=1S/C14H24N/c1-5-14(6-2)11(3)15(4)13-10-8-7-9-12(13)14/h5-10H2,1-4H3/q+1
InChIKeyPNIGSNHZHLGKAP-UHFFFAOYSA-N
XLogP3.74
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 53.74
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 3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium?
The IUPAC name of 3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium (CID 24870289) is 3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium.
What is the SMILES notation for 3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium?
The canonical SMILES for 3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium is CCC1(CC)C2=C(CCCC2)[N+](C)=C1C.
What is the InChIKey of 3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium?
The InChIKey is PNIGSNHZHLGKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N/c1-5-14(6-2)11(3)15(4)13-10-8-7-9-12(13)14/h5-10H2,1-4H3/q+1.
What are the key properties of 3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium?
3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium has a molecular weight of 206.35 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1,2-dimethyl-4,5,6,7-tetrahydroindol-1-ium is sourced from PubChem (CID 24870289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).