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

C22H19N6O4S+ — CID 87614132

IUPAC4-[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
SMILESCn1cnc(S(=O)(=O)C2CN3CC4C(=O)N(c5ccc(C#N)c6ccccc56)C(=O)[N+]42C3)c1
InChIInChI=1S/C22H19N6O4S/c1-25-10-19(24-12-25)33(31,32)20-11-26-9-18-21(29)27(22(30)28(18,20)13-26)17-7-6-14(8-23)15-4-2-3-5-16(15)17/h2-7,10,12,18,20H,9,11,13H2,1H3/q+1
InChIKeySPMLROJFYIPPOB-UHFFFAOYSA-N
MW463.50 g/mol
LogP1.18
Rot. Bonds3

About 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

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 (PubChem CID 87614132) has the molecular formula C22H19N6O4S+ and a molecular weight of 463.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID87614132
Molecular FormulaC22H19N6O4S+
Molecular Weight463.50 g/mol
Exact Mass463.12
IUPAC Name4-[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
SMILESCn1cnc(S(=O)(=O)C2CN3CC4C(=O)N(c5ccc(C#N)c6ccccc56)C(=O)[N+]42C3)c1
InChIInChI=1S/C22H19N6O4S/c1-25-10-19(24-12-25)33(31,32)20-11-26-9-18-21(29)27(22(30)28(18,20)13-26)17-7-6-14(8-23)15-4-2-3-5-16(15)17/h2-7,10,12,18,20H,9,11,13H2,1H3/q+1
InChIKeySPMLROJFYIPPOB-UHFFFAOYSA-N
XLogP1.18
TPSA116.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc(S(=O)(=O)C2CN3CC4C(=O)N(c5ccc(C#N)c6ccccc56)C(=O)[N+]42C3)c1.
What is the InChIKey of 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?
The InChIKey is SPMLROJFYIPPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N6O4S/c1-25-10-19(24-12-25)33(31,32)20-11-26-9-18-21(29)27(22(30)28(18,20)13-26)17-7-6-14(8-23)15-4-2-3-5-16(15)17/h2-7,10,12,18,20H,9,11,13H2,1H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 463.50 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87614132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).