6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate

C20H13N2O8S2- — CID 162158423

IUPAC6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate
SMILESC=[N+]=NC(=O)COc1cc(C)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34
InChIInChI=1S/C20H14N2O8S2/c1-10-7-15(30-9-18(23)22-21-2)12-4-6-14-17(32(27,28)29)8-16(31(24,25)26)13-5-3-11(10)19(12)20(13)14/h3-8H,2,9H2,1H3,(H-,24,25,26,27,28,29)/p-1
InChIKeyINAMKLDCWXNCRO-UHFFFAOYSA-M
MW473.46 g/mol
LogP1.97
Rot. Bonds5

About 6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate

6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate (PubChem CID 162158423) has the molecular formula C20H13N2O8S2- and a molecular weight of 473.46 g/mol. Its IUPAC name is 6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate.

Molecular Properties

Compound Name6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate
PubChem CID162158423
Molecular FormulaC20H13N2O8S2-
Molecular Weight473.46 g/mol
Exact Mass473.01
IUPAC Name6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate
SMILESC=[N+]=NC(=O)COc1cc(C)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34
InChIInChI=1S/C20H14N2O8S2/c1-10-7-15(30-9-18(23)22-21-2)12-4-6-14-17(32(27,28)29)8-16(31(24,25)26)13-5-3-11(10)19(12)20(13)14/h3-8H,2,9H2,1H3,(H-,24,25,26,27,28,29)/p-1
InChIKeyINAMKLDCWXNCRO-UHFFFAOYSA-M
XLogP1.97
TPSA167.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate
CID 58234194
6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate
CID 167712648
8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate
CID 58234187
8-hexadecoxypyrene-1,3,6-trisulfonate
CID 4520051
8-[2-(5-aminopentylamino)-2-oxoethoxy]pyrene-1,3,6-trisulfonate;tris(triethylazanium)
CID 164577085
trisodium;8-[2-[(2Z)-2-[[4-[(2R)-2-chloropropanoyl]oxyphenyl]methylidene]hydrazinyl]-2-oxoethoxy]pyrene-1,3,6-trisulfonate
CID 10952857
CID 131866208
CID 131866208
tetrasodium;8-oxidopyrene-1,3,6-trisulfonate
CID 102350369
8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate
CID 5147925
trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate
CID 21133512
8-propanoyloxypyrene-1,3,6-trisulfonic acid
CID 102160903
CID 159293484
CID 159293484

Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate?
The IUPAC name of 6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate (CID 162158423) is 6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate.
What is the SMILES notation for 6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate?
The canonical SMILES for 6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate is C=[N+]=NC(=O)COc1cc(C)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34.
What is the InChIKey of 6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate?
The InChIKey is INAMKLDCWXNCRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14N2O8S2/c1-10-7-15(30-9-18(23)22-21-2)12-4-6-14-17(32(27,28)29)8-16(31(24,25)26)13-5-3-11(10)19(12)20(13)14/h3-8H,2,9H2,1H3,(H-,24,25,26,27,28,29)/p-1.
What are the key properties of 6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate?
6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate has a molecular weight of 473.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-[2-(methylideneazaniumylideneamino)-2-oxoethoxy]pyrene-1,3-disulfonate is sourced from PubChem (CID 162158423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).