1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium

C16H20N+ — CID 54472991

IUPAC1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium
SMILESCC1c2c(ccc3ccccc23)[N+](C)(C)C1C
InChIInChI=1S/C16H20N/c1-11-12(2)17(3,4)15-10-9-13-7-5-6-8-14(13)16(11)15/h5-12H,1-4H3/q+1
InChIKeyUVVWPJPDPOQGKX-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.91
Rot. Bonds

About 1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium

1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium (PubChem CID 54472991) has the molecular formula C16H20N+ and a molecular weight of 226.34 g/mol. Its IUPAC name is 1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium.

Molecular Properties

Compound Name1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium
PubChem CID54472991
Molecular FormulaC16H20N+
Molecular Weight226.34 g/mol
Exact Mass226.16
IUPAC Name1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium
SMILESCC1c2c(ccc3ccccc23)[N+](C)(C)C1C
InChIInChI=1S/C16H20N/c1-11-12(2)17(3,4)15-10-9-13-7-5-6-8-14(13)16(11)15/h5-12H,1-4H3/q+1
InChIKeyUVVWPJPDPOQGKX-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium?
The IUPAC name of 1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium (CID 54472991) is 1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium.
What is the SMILES notation for 1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium?
The canonical SMILES for 1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium is CC1c2c(ccc3ccccc23)[N+](C)(C)C1C.
What is the InChIKey of 1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium?
The InChIKey is UVVWPJPDPOQGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N/c1-11-12(2)17(3,4)15-10-9-13-7-5-6-8-14(13)16(11)15/h5-12H,1-4H3/q+1.
What are the key properties of 1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium?
1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium has a molecular weight of 226.34 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3-tetramethyl-1,2-dihydrobenzo[e]indol-3-ium is sourced from PubChem (CID 54472991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).