(5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium

C16H16N2O4 — CID 135484514

IUPAC(5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium
SMILESCOc1ccc2c(c1)CCc1cc(OC)ccc1/[N+]([O-])=[N+]\2[O-]
InChIInChI=1S/C16H16N2O4/c1-21-13-5-7-15-11(9-13)3-4-12-10-14(22-2)6-8-16(12)18(20)17(15)19/h5-10H,3-4H2,1-2H3/b18-17-
InChIKeyPSEWIQFVVLQNNL-ZCXUNETKSA-N
MW300.31 g/mol
LogP3.24
Rot. Bonds2

About (5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium

(5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium (PubChem CID 135484514) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium.

Molecular Properties

Compound Name(5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium
PubChem CID135484514
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium
SMILESCOc1ccc2c(c1)CCc1cc(OC)ccc1/[N+]([O-])=[N+]\2[O-]
InChIInChI=1S/C16H16N2O4/c1-21-13-5-7-15-11(9-13)3-4-12-10-14(22-2)6-8-16(12)18(20)17(15)19/h5-10H,3-4H2,1-2H3/b18-17-
InChIKeyPSEWIQFVVLQNNL-ZCXUNETKSA-N
XLogP3.24
TPSA70.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium?
The IUPAC name of (5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium (CID 135484514) is (5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium.
What is the SMILES notation for (5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium?
The canonical SMILES for (5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium is COc1ccc2c(c1)CCc1cc(OC)ccc1/[N+]([O-])=[N+]\2[O-].
What is the InChIKey of (5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium?
The InChIKey is PSEWIQFVVLQNNL-ZCXUNETKSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-21-13-5-7-15-11(9-13)3-4-12-10-14(22-2)6-8-16(12)18(20)17(15)19/h5-10H,3-4H2,1-2H3/b18-17-.
What are the key properties of (5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium?
(5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium has a molecular weight of 300.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2,9-dimethoxy-5,6-dioxido-11,12-dihydrobenzo[c][1,2]benzodiazocine-5,6-diium is sourced from PubChem (CID 135484514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).