1,3-dimethyl-2-phenylperimidin-3-ium iodide

C19H17IN2 — CID 18529756

IUPAC1,3-dimethyl-2-phenylperimidin-3-ium iodide
SMILESCN1C(c2ccccc2)=[N+](C)c2cccc3cccc1c23.[I-]
InChIInChI=1S/C19H17N2.HI/c1-20-16-12-6-10-14-11-7-13-17(18(14)16)21(2)19(20)15-8-4-3-5-9-15;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyOFGPPCTXRUKSGN-UHFFFAOYSA-M
MW400.26 g/mol
LogP1.01
Rot. Bonds1

About 1,3-dimethyl-2-phenylperimidin-3-ium iodide

1,3-dimethyl-2-phenylperimidin-3-ium iodide (PubChem CID 18529756) has the molecular formula C19H17IN2 and a molecular weight of 400.26 g/mol. Its IUPAC name is 1,3-dimethyl-2-phenylperimidin-3-ium iodide.

Molecular Properties

Compound Name1,3-dimethyl-2-phenylperimidin-3-ium iodide
PubChem CID18529756
Molecular FormulaC19H17IN2
Molecular Weight400.26 g/mol
Exact Mass400.04
IUPAC Name1,3-dimethyl-2-phenylperimidin-3-ium iodide
SMILESCN1C(c2ccccc2)=[N+](C)c2cccc3cccc1c23.[I-]
InChIInChI=1S/C19H17N2.HI/c1-20-16-12-6-10-14-11-7-13-17(18(14)16)21(2)19(20)15-8-4-3-5-9-15;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyOFGPPCTXRUKSGN-UHFFFAOYSA-M
XLogP1.01
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'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 1,3-dimethyl-2-phenylperimidin-3-ium iodide?
The IUPAC name of 1,3-dimethyl-2-phenylperimidin-3-ium iodide (CID 18529756) is 1,3-dimethyl-2-phenylperimidin-3-ium iodide.
What is the SMILES notation for 1,3-dimethyl-2-phenylperimidin-3-ium iodide?
The canonical SMILES for 1,3-dimethyl-2-phenylperimidin-3-ium iodide is CN1C(c2ccccc2)=[N+](C)c2cccc3cccc1c23.[I-].
What is the InChIKey of 1,3-dimethyl-2-phenylperimidin-3-ium iodide?
The InChIKey is OFGPPCTXRUKSGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17N2.HI/c1-20-16-12-6-10-14-11-7-13-17(18(14)16)21(2)19(20)15-8-4-3-5-9-15;/h3-13H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-dimethyl-2-phenylperimidin-3-ium iodide?
1,3-dimethyl-2-phenylperimidin-3-ium iodide has a molecular weight of 400.26 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-phenylperimidin-3-ium iodide is sourced from PubChem (CID 18529756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).