2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide

C21H20IN — CID 66572000

IUPAC2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide
SMILESCC1=[N+](CCCc2ccccc2)c2cccc3cccc1c23.[I-]
InChIInChI=1S/C21H20N.HI/c1-16-19-13-5-11-18-12-6-14-20(21(18)19)22(16)15-7-10-17-8-3-2-4-9-17;/h2-6,8-9,11-14H,7,10,15H2,1H3;1H/q+1;/p-1
InChIKeyYBAIOBFLRAJGPV-UHFFFAOYSA-M
MW413.30 g/mol
LogP1.94
Rot. Bonds4

About 2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide

2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide (PubChem CID 66572000) has the molecular formula C21H20IN and a molecular weight of 413.30 g/mol. Its IUPAC name is 2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide.

Molecular Properties

Compound Name2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide
PubChem CID66572000
Molecular FormulaC21H20IN
Molecular Weight413.30 g/mol
Exact Mass413.06
IUPAC Name2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide
SMILESCC1=[N+](CCCc2ccccc2)c2cccc3cccc1c23.[I-]
InChIInChI=1S/C21H20N.HI/c1-16-19-13-5-11-18-12-6-14-20(21(18)19)22(16)15-7-10-17-8-3-2-4-9-17;/h2-6,8-9,11-14H,7,10,15H2,1H3;1H/q+1;/p-1
InChIKeyYBAIOBFLRAJGPV-UHFFFAOYSA-M
XLogP1.94
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 51.94
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 2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide?
The IUPAC name of 2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide (CID 66572000) is 2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide.
What is the SMILES notation for 2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide?
The canonical SMILES for 2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide is CC1=[N+](CCCc2ccccc2)c2cccc3cccc1c23.[I-].
What is the InChIKey of 2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide?
The InChIKey is YBAIOBFLRAJGPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N.HI/c1-16-19-13-5-11-18-12-6-14-20(21(18)19)22(16)15-7-10-17-8-3-2-4-9-17;/h2-6,8-9,11-14H,7,10,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide?
2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide has a molecular weight of 413.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenylpropyl)benzo[cd]indol-1-ium iodide is sourced from PubChem (CID 66572000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).