[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate

C24H18N2O5S — CID 14460441

IUPAC[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate
SMILESO=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3cccc4ccccc34)cccc21
InChIInChI=1S/C24H18N2O5S/c27-23-17-8-4-9-18(20(17)24(28)22(26-13-14-26)21(23)25-11-12-25)31-32(29,30)19-10-3-6-15-5-1-2-7-16(15)19/h1-10H,11-14H2
InChIKeyUZXDOTRUMDBHCU-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.83
Rot. Bonds5

About [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate

[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate (PubChem CID 14460441) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate.

Molecular Properties

Compound Name[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate
PubChem CID14460441
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Name[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate
SMILESO=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3cccc4ccccc34)cccc21
InChIInChI=1S/C24H18N2O5S/c27-23-17-8-4-9-18(20(17)24(28)22(26-13-14-26)21(23)25-11-12-25)31-32(29,30)19-10-3-6-15-5-1-2-7-16(15)19/h1-10H,11-14H2
InChIKeyUZXDOTRUMDBHCU-UHFFFAOYSA-N
XLogP2.83
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] benzenesulfonate
CID 14867497
(9,10-dioxoanthracen-1-yl) benzenesulfonate
CID 14493643
anthracen-1-yl anthracene-1-sulfonate
CID 174423512
4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid
CID 142649275
2H-triazol-4-yl naphthalene-1-sulfonate
CID 174788128
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
(1-naphthalen-1-ylnaphthalen-2-yl) methanesulfonate
CID 139754686
1,3,5-triazin-2-yl naphthalene-1-sulfonate
CID 175295881
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 174997305
naphthalen-1-ylsulfonyloxysulfinyl naphthalene-1-sulfonate
CID 174434530
tert-butyl naphthalene-1-sulfonate
CID 22062611

Frequently Asked Questions

What is the IUPAC name of [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate?
The IUPAC name of [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate (CID 14460441) is [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate.
What is the SMILES notation for [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate?
The canonical SMILES for [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate is O=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3cccc4ccccc34)cccc21.
What is the InChIKey of [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate?
The InChIKey is UZXDOTRUMDBHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c27-23-17-8-4-9-18(20(17)24(28)22(26-13-14-26)21(23)25-11-12-25)31-32(29,30)19-10-3-6-15-5-1-2-7-16(15)19/h1-10H,11-14H2.
What are the key properties of [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate?
[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate has a molecular weight of 446.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate is sourced from PubChem (CID 14460441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).