[(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate

C25H25N3O9S3 — CID 87328764

IUPAC[(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate
SMILESC/C(CC(C/C(C)=N/OS(=O)(=O)c1ccccc1)=NOS(=O)(=O)c1ccccc1)=N\OS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H25N3O9S3/c1-20(26-35-38(29,30)23-12-6-3-7-13-23)18-22(28-37-40(33,34)25-16-10-5-11-17-25)19-21(2)27-36-39(31,32)24-14-8-4-9-15-24/h3-17H,18-19H2,1-2H3/b26-20+,27-21+
InChIKeyJPLVEJPDFDMUBB-CRYYDKFDSA-N
MW607.69 g/mol
LogP4.09
Rot. Bonds13

About [(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate

[(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate (PubChem CID 87328764) has the molecular formula C25H25N3O9S3 and a molecular weight of 607.69 g/mol. Its IUPAC name is [(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate.

Molecular Properties

Compound Name[(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate
PubChem CID87328764
Molecular FormulaC25H25N3O9S3
Molecular Weight607.69 g/mol
Exact Mass607.08
IUPAC Name[(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate
SMILESC/C(CC(C/C(C)=N/OS(=O)(=O)c1ccccc1)=NOS(=O)(=O)c1ccccc1)=N\OS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H25N3O9S3/c1-20(26-35-38(29,30)23-12-6-3-7-13-23)18-22(28-37-40(33,34)25-16-10-5-11-17-25)19-21(2)27-36-39(31,32)24-14-8-4-9-15-24/h3-17H,18-19H2,1-2H3/b26-20+,27-21+
InChIKeyJPLVEJPDFDMUBB-CRYYDKFDSA-N
XLogP4.09
TPSA167.19 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-oxohexan-2-ylideneamino) benzenesulfonate
CID 173378651
[[1-(benzenesulfonyloxyimino)-1-phenylpentan-3-ylidene]amino] benzenesulfonate
CID 87327794
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620
[(E)-3-oxohexan-2-ylideneamino] benzenesulfonate
CID 88531734
(4-cyanoheptan-2-ylideneamino) benzenesulfonate
CID 140887426
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
(1-thiophen-2-ylethylideneamino) benzenesulfonate
CID 87078851
ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene
CID 90811602
nitroso benzenesulfonate
CID 88672539
[(E)-1-(5-acetamidothiophen-2-yl)ethylideneamino] benzenesulfonate
CID 135671994
[(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate
CID 54598389

Frequently Asked Questions

What is the IUPAC name of [(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate?
The IUPAC name of [(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate (CID 87328764) is [(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate.
What is the SMILES notation for [(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate?
The canonical SMILES for [(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate is C/C(CC(C/C(C)=N/OS(=O)(=O)c1ccccc1)=NOS(=O)(=O)c1ccccc1)=N\OS(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate?
The InChIKey is JPLVEJPDFDMUBB-CRYYDKFDSA-N. The full InChI is InChI=1S/C25H25N3O9S3/c1-20(26-35-38(29,30)23-12-6-3-7-13-23)18-22(28-37-40(33,34)25-16-10-5-11-17-25)19-21(2)27-36-39(31,32)24-14-8-4-9-15-24/h3-17H,18-19H2,1-2H3/b26-20+,27-21+.
What are the key properties of [(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate?
[(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate has a molecular weight of 607.69 g/mol, XLogP of 4.09, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(6E)-4,6-bis(benzenesulfonyloxyimino)heptan-2-ylidene]amino] benzenesulfonate is sourced from PubChem (CID 87328764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).