1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol

C18H22N5O8+ — CID 135431637

IUPAC1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol
SMILESCN1C(O)=C([N+](=O)[O-])C(C(C)(C)C=[N+]2CCOCC2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C18H21N5O8/c1-18(2,10-20-4-6-31-7-5-20)14-12-8-11(21(25)26)9-13(22(27)28)15(12)19(3)17(24)16(14)23(29)30/h8-10,14H,4-7H2,1-3H3/p+1
InChIKeyXGVXPCXOKCIOTE-UHFFFAOYSA-O
MW436.40 g/mol
LogP2.18
Rot. Bonds5

About 1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol

1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol (PubChem CID 135431637) has the molecular formula C18H22N5O8+ and a molecular weight of 436.40 g/mol. Its IUPAC name is 1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol.

Molecular Properties

Compound Name1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol
PubChem CID135431637
Molecular FormulaC18H22N5O8+
Molecular Weight436.40 g/mol
Exact Mass436.15
IUPAC Name1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol
SMILESCN1C(O)=C([N+](=O)[O-])C(C(C)(C)C=[N+]2CCOCC2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C18H21N5O8/c1-18(2,10-20-4-6-31-7-5-20)14-12-8-11(21(25)26)9-13(22(27)28)15(12)19(3)17(24)16(14)23(29)30/h8-10,14H,4-7H2,1-3H3/p+1
InChIKeyXGVXPCXOKCIOTE-UHFFFAOYSA-O
XLogP2.18
TPSA165.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5,7-dinitro-3-nitroso-3H-indol-2-one
CID 57127325
(1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one
CID 11314384
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
2-morpholin-4-yl-3,5-dinitrobenzoyl chloride
CID 132593438
ethyl 2,2,4-trimethyl-3-morpholin-4-ylpentanoate;2,4,6-trinitrophenol
CID 14434537
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol?
The IUPAC name of 1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol (CID 135431637) is 1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol.
What is the SMILES notation for 1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol?
The canonical SMILES for 1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol is CN1C(O)=C([N+](=O)[O-])C(C(C)(C)C=[N+]2CCOCC2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of 1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol?
The InChIKey is XGVXPCXOKCIOTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N5O8/c1-18(2,10-20-4-6-31-7-5-20)14-12-8-11(21(25)26)9-13(22(27)28)15(12)19(3)17(24)16(14)23(29)30/h8-10,14H,4-7H2,1-3H3/p+1.
What are the key properties of 1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol?
1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol has a molecular weight of 436.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methyl-1-morpholin-4-ium-4-ylidenepropan-2-yl)-3,6,8-trinitro-4H-quinolin-2-ol is sourced from PubChem (CID 135431637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).