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

C16H18IN — CID 2783648

IUPAC1,1,2,3-tetramethylbenzo[e]indol-3-ium iodide
SMILESCC1=[N+](C)c2ccc3ccccc3c2C1(C)C.[I-]
InChIInChI=1S/C16H18N.HI/c1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4;/h5-10H,1-4H3;1H/q+1;/p-1
InChIKeyRBVAOODBWMCHQQ-UHFFFAOYSA-M
MW351.23 g/mol
LogP0.87
Rot. Bonds

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

1,1,2,3-tetramethylbenzo[e]indol-3-ium iodide (PubChem CID 2783648) has the molecular formula C16H18IN and a molecular weight of 351.23 g/mol. Its IUPAC name is 1,1,2,3-tetramethylbenzo[e]indol-3-ium iodide.

Molecular Properties

Compound Name1,1,2,3-tetramethylbenzo[e]indol-3-ium iodide
PubChem CID2783648
Molecular FormulaC16H18IN
Molecular Weight351.23 g/mol
Exact Mass351.05
IUPAC Name1,1,2,3-tetramethylbenzo[e]indol-3-ium iodide
SMILESCC1=[N+](C)c2ccc3ccccc3c2C1(C)C.[I-]
InChIInChI=1S/C16H18N.HI/c1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4;/h5-10H,1-4H3;1H/q+1;/p-1
InChIKeyRBVAOODBWMCHQQ-UHFFFAOYSA-M
XLogP0.87
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 iodide?
The IUPAC name of 1,1,2,3-tetramethylbenzo[e]indol-3-ium iodide (CID 2783648) is 1,1,2,3-tetramethylbenzo[e]indol-3-ium iodide.
What is the SMILES notation for 1,1,2,3-tetramethylbenzo[e]indol-3-ium iodide?
The canonical SMILES for 1,1,2,3-tetramethylbenzo[e]indol-3-ium iodide is CC1=[N+](C)c2ccc3ccccc3c2C1(C)C.[I-].
What is the InChIKey of 1,1,2,3-tetramethylbenzo[e]indol-3-ium iodide?
The InChIKey is RBVAOODBWMCHQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N.HI/c1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4;/h5-10H,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,1,2,3-tetramethylbenzo[e]indol-3-ium iodide?
1,1,2,3-tetramethylbenzo[e]indol-3-ium iodide has a molecular weight of 351.23 g/mol, XLogP of 0.87, 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 iodide is sourced from PubChem (CID 2783648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).