methyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride

C15H15ClN2O — CID 17171

IUPACmethyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride
SMILESCNc1ccc2cc3cc/c(=[NH+]\C)cc-3oc2c1.[Cl-]
InChIInChI=1S/C15H14N2O.ClH/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12;/h3-9,16H,1-2H3;1H/b17-13+;
InChIKeyIVHDZUFNZLETBM-IWSIBTJSSA-N
MW274.75 g/mol
LogP-1.81
Rot. Bonds1

About methyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride

methyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride (PubChem CID 17171) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is methyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride.

Molecular Properties

Compound Namemethyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride
PubChem CID17171
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Namemethyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride
SMILESCNc1ccc2cc3cc/c(=[NH+]\C)cc-3oc2c1.[Cl-]
InChIInChI=1S/C15H14N2O.ClH/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12;/h3-9,16H,1-2H3;1H/b17-13+;
InChIKeyIVHDZUFNZLETBM-IWSIBTJSSA-N
XLogP-1.81
TPSA39.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride?
The IUPAC name of methyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride (CID 17171) is methyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride.
What is the SMILES notation for methyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride?
The canonical SMILES for methyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride is CNc1ccc2cc3cc/c(=[NH+]\C)cc-3oc2c1.[Cl-].
What is the InChIKey of methyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride?
The InChIKey is IVHDZUFNZLETBM-IWSIBTJSSA-N. The full InChI is InChI=1S/C15H14N2O.ClH/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12;/h3-9,16H,1-2H3;1H/b17-13+;.
What are the key properties of methyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride?
methyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride has a molecular weight of 274.75 g/mol, XLogP of -1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-(methylamino)xanthen-3-ylidene]azanium chloride is sourced from PubChem (CID 17171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).