[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium

C18H21N2O+ — CID 123156518

IUPAC[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
SMILESCc1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12
InChIInChI=1S/C18H21N2O/c1-12-15-8-6-13(19(2)3)10-17(15)21-18-11-14(20(4)5)7-9-16(12)18/h6-11H,1-5H3/q+1
InChIKeyNWHRTIFIMDQIPD-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.94
Rot. Bonds1

About [6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium

[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium (PubChem CID 123156518) has the molecular formula C18H21N2O+ and a molecular weight of 281.38 g/mol. Its IUPAC name is [6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
PubChem CID123156518
Molecular FormulaC18H21N2O+
Molecular Weight281.38 g/mol
Exact Mass281.16
IUPAC Name[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
SMILESCc1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12
InChIInChI=1S/C18H21N2O/c1-12-15-8-6-13(19(2)3)10-17(15)21-18-11-14(20(4)5)7-9-16(12)18/h6-11H,1-5H3/q+1
InChIKeyNWHRTIFIMDQIPD-UHFFFAOYSA-N
XLogP2.94
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
CID 59839451
CID 59839451
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
CID 175727431
CID 175727431
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[9-[2-(tert-butylsulfanylmethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58013686
[6-(dimethylamino)-9-methylselenoxanthen-3-ylidene]-dimethylazanium
CID 11504090
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
[9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt
CID 145288134
[9-(2-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal
CID 156710718

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium (CID 123156518) is [6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium is Cc1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12.
What is the InChIKey of [6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium?
The InChIKey is NWHRTIFIMDQIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O/c1-12-15-8-6-13(19(2)3)10-17(15)21-18-11-14(20(4)5)7-9-16(12)18/h6-11H,1-5H3/q+1.
What are the key properties of [6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium?
[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium has a molecular weight of 281.38 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 123156518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).