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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Related Compounds

1-methyl-3-phenyl-2H-perimidin-3-ium-2-ide
CID 139099543
7,9,10-trimethylpyridazino[1,6-a]perimidin-12-ium
CID 10479437
(Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine
CID 154692867
N-(1,3-dimethylperimidin-2-ylidene)methanesulfonamide
CID 15687353
3-(2-methylperimidin-1-yl)propanoic acid
CID 12726154
8,21-dimethyl-5,18-bis(2-phenylnaphthalen-1-yl)-8,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene
CID 59181645
5,10-dimethyl-2-phenylphenazine
CID 22055373
2-tert-butyl-1-methylperimidine
CID 14043356
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
1,1'-biphenyl;ethane;naphthalene
CID 160802649
bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 10010821
5-methyl-10-[5-(10-methylphenazin-5-yl)-9,10-dinaphthalen-1-ylanthracen-1-yl]phenazine
CID 59220458

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).