1,1,2,3-tetramethylbenzo[e]indol-3-ium

C16H18N+ — CID 2783649

IUPAC1,1,2,3-tetramethylbenzo[e]indol-3-ium
SMILESCC1=[N+](C)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C16H18N/c1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4/h5-10H,1-4H3/q+1
InChIKeyFZBNRFHFAZCQNK-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.87
Rot. Bonds

About 1,1,2,3-tetramethylbenzo[e]indol-3-ium

1,1,2,3-tetramethylbenzo[e]indol-3-ium (PubChem CID 2783649) has the molecular formula C16H18N+ and a molecular weight of 224.33 g/mol. Its IUPAC name is 1,1,2,3-tetramethylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name1,1,2,3-tetramethylbenzo[e]indol-3-ium
PubChem CID2783649
Molecular FormulaC16H18N+
Molecular Weight224.33 g/mol
Exact Mass224.14
IUPAC Name1,1,2,3-tetramethylbenzo[e]indol-3-ium
SMILESCC1=[N+](C)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C16H18N/c1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4/h5-10H,1-4H3/q+1
InChIKeyFZBNRFHFAZCQNK-UHFFFAOYSA-N
XLogP3.87
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.87
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 1,1,2,3-tetramethylbenzo[e]indol-3-ium?
The IUPAC name of 1,1,2,3-tetramethylbenzo[e]indol-3-ium (CID 2783649) is 1,1,2,3-tetramethylbenzo[e]indol-3-ium.
What is the SMILES notation for 1,1,2,3-tetramethylbenzo[e]indol-3-ium?
The canonical SMILES for 1,1,2,3-tetramethylbenzo[e]indol-3-ium is CC1=[N+](C)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 1,1,2,3-tetramethylbenzo[e]indol-3-ium?
The InChIKey is FZBNRFHFAZCQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N/c1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4/h5-10H,1-4H3/q+1.
What are the key properties of 1,1,2,3-tetramethylbenzo[e]indol-3-ium?
1,1,2,3-tetramethylbenzo[e]indol-3-ium has a molecular weight of 224.33 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3-tetramethylbenzo[e]indol-3-ium is sourced from PubChem (CID 2783649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).