chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium

C17H21ClN3O+ — CID 143958527

IUPACchloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium
SMILESCCl.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C16H18N3O.CH3Cl/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-2/h5-10H,1-4H3;1H3/q+1;
InChIKeyGIHZXJZWNRHPBE-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.89
Rot. Bonds1

About chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium

chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium (PubChem CID 143958527) has the molecular formula C17H21ClN3O+ and a molecular weight of 318.83 g/mol. Its IUPAC name is chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Namechloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium
PubChem CID143958527
Molecular FormulaC17H21ClN3O+
Molecular Weight318.83 g/mol
Exact Mass318.14
IUPAC Namechloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium
SMILESCCl.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C16H18N3O.CH3Cl/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-2/h5-10H,1-4H3;1H3/q+1;
InChIKeyGIHZXJZWNRHPBE-UHFFFAOYSA-N
XLogP2.89
TPSA32.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride
CID 56841855
dimethyl-(7-methylphenoxazin-3-ylidene)azanium
CID 58536634
[7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium
CID 59653482
dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium
CID 24882278
2-bromo-N,N-dimethyl-1,3-benzoxazol-6-amine
CID 83382789
dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium perchlorate
CID 11554773
[7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate
CID 158420932
dimethyl-(7-thiomorpholin-4-ylphenoxazin-3-ylidene)azanium chloride
CID 24882277
[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
CID 123156518
2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride
CID 174190320
N,N-diethyl-7-phenyliminophenoxazin-3-amine
CID 22950317
5-[[6-[[9-(dimethylamino)benzo[a]phenoxazin-5-ylidene]amino]-2-pyridinyl]imino]-N,N-dimethylbenzo[a]phenoxazin-9-amine
CID 6858061

Frequently Asked Questions

What is the IUPAC name of chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium?
The IUPAC name of chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium (CID 143958527) is chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium?
The canonical SMILES for chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium is CCl.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium?
The InChIKey is GIHZXJZWNRHPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N3O.CH3Cl/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-2/h5-10H,1-4H3;1H3/q+1;.
What are the key properties of chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium?
chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium has a molecular weight of 318.83 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 143958527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).