[6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride

C20H23Cl2N3O4Se — CID 19710708

IUPAC[6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride
SMILESCc1cc2c(cc1N(C)C)[Se]C1(C=Cc3cc([N+](=O)[O-])cc(CO)c3O1)N2C.Cl.Cl
InChIInChI=1S/C20H21N3O4Se.2ClH/c1-12-7-17-18(10-16(12)21(2)3)28-20(22(17)4)6-5-13-8-15(23(25)26)9-14(11-24)19(13)27-20;;/h5-10,24H,11H2,1-4H3;2*1H
InChIKeyLASFKCKCFBUOJE-UHFFFAOYSA-N
MW519.29 g/mol
LogP2.84
Rot. Bonds3

About [6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride

[6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride (PubChem CID 19710708) has the molecular formula C20H23Cl2N3O4Se and a molecular weight of 519.29 g/mol. Its IUPAC name is [6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride.

Molecular Properties

Compound Name[6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride
PubChem CID19710708
Molecular FormulaC20H23Cl2N3O4Se
Molecular Weight519.29 g/mol
Exact Mass519.02
IUPAC Name[6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride
SMILESCc1cc2c(cc1N(C)C)[Se]C1(C=Cc3cc([N+](=O)[O-])cc(CO)c3O1)N2C.Cl.Cl
InChIInChI=1S/C20H21N3O4Se.2ClH/c1-12-7-17-18(10-16(12)21(2)3)28-20(22(17)4)6-5-13-8-15(23(25)26)9-14(11-24)19(13)27-20;;/h5-10,24H,11H2,1-4H3;2*1H
InChIKeyLASFKCKCFBUOJE-UHFFFAOYSA-N
XLogP2.84
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride?
The IUPAC name of [6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride (CID 19710708) is [6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride.
What is the SMILES notation for [6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride?
The canonical SMILES for [6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride is Cc1cc2c(cc1N(C)C)[Se]C1(C=Cc3cc([N+](=O)[O-])cc(CO)c3O1)N2C.Cl.Cl.
What is the InChIKey of [6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride?
The InChIKey is LASFKCKCFBUOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4Se.2ClH/c1-12-7-17-18(10-16(12)21(2)3)28-20(22(17)4)6-5-13-8-15(23(25)26)9-14(11-24)19(13)27-20;;/h5-10,24H,11H2,1-4H3;2*1H.
What are the key properties of [6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride?
[6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride has a molecular weight of 519.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride is sourced from PubChem (CID 19710708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).