9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione

C21H19N6O6S+ — CID 87779646

IUPAC9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione
SMILESCn1cnc(S(=O)(=O)C2CN3CC4C(=O)N(c5ccc([N+](=O)[O-])c6ccccc56)C(=O)[N+]42C3)c1
InChIInChI=1S/C21H19N6O6S/c1-23-9-18(22-11-23)34(32,33)19-10-24-8-17-20(28)25(21(29)27(17,19)12-24)15-6-7-16(26(30)31)14-5-3-2-4-13(14)15/h2-7,9,11,17,19H,8,10,12H2,1H3/q+1
InChIKeyVIEIPOSHGGHNTH-UHFFFAOYSA-N
MW483.49 g/mol
LogP1.22
Rot. Bonds4

About 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione

9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione (PubChem CID 87779646) has the molecular formula C21H19N6O6S+ and a molecular weight of 483.49 g/mol. Its IUPAC name is 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione.

Molecular Properties

Compound Name9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione
PubChem CID87779646
Molecular FormulaC21H19N6O6S+
Molecular Weight483.49 g/mol
Exact Mass483.11
IUPAC Name9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione
SMILESCn1cnc(S(=O)(=O)C2CN3CC4C(=O)N(c5ccc([N+](=O)[O-])c6ccccc56)C(=O)[N+]42C3)c1
InChIInChI=1S/C21H19N6O6S/c1-23-9-18(22-11-23)34(32,33)19-10-24-8-17-20(28)25(21(29)27(17,19)12-24)15-6-7-16(26(30)31)14-5-3-2-4-13(14)15/h2-7,9,11,17,19H,8,10,12H2,1H3/q+1
InChIKeyVIEIPOSHGGHNTH-UHFFFAOYSA-N
XLogP1.22
TPSA135.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[9-(1-Methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 87778100
8-(1-Methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 10311031
(1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione
CID 68890489
(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69310258
8-(1-Methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione
CID 69759453
9-(1-Methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[6.1.1.01,5]decane-2,4-dione
CID 87613484
4-[9-(1-Methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile
CID 87614132
(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91151947

Frequently Asked Questions

What is the IUPAC name of 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione?
The IUPAC name of 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione (CID 87779646) is 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione.
What is the SMILES notation for 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione?
The canonical SMILES for 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione is Cn1cnc(S(=O)(=O)C2CN3CC4C(=O)N(c5ccc([N+](=O)[O-])c6ccccc56)C(=O)[N+]42C3)c1.
What is the InChIKey of 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione?
The InChIKey is VIEIPOSHGGHNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N6O6S/c1-23-9-18(22-11-23)34(32,33)19-10-24-8-17-20(28)25(21(29)27(17,19)12-24)15-6-7-16(26(30)31)14-5-3-2-4-13(14)15/h2-7,9,11,17,19H,8,10,12H2,1H3/q+1.
What are the key properties of 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione?
9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione has a molecular weight of 483.49 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione is sourced from PubChem (CID 87779646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).