anthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane

C22H28N2O3S — CID 91535468

IUPACanthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane
SMILESC/C(C#N)=N/OS(C)(=O)=O.CC.CC.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C4H6N2O3S.2C2H6/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-4(3-5)6-9-10(2,7)8;2*1-2/h1-10H;1-2H3;2*1-2H3/b;6-4-;;
InChIKeyUXKHUINCSRRJCJ-YRALKKDLSA-N
MW400.54 g/mol
LogP5.91
Rot. Bonds2

About anthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane

anthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane (PubChem CID 91535468) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is anthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane.

Molecular Properties

Compound Nameanthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane
PubChem CID91535468
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Nameanthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane
SMILESC/C(C#N)=N/OS(C)(=O)=O.CC.CC.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C4H6N2O3S.2C2H6/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-4(3-5)6-9-10(2,7)8;2*1-2/h1-10H;1-2H3;2*1-2H3/b;6-4-;;
InChIKeyUXKHUINCSRRJCJ-YRALKKDLSA-N
XLogP5.91
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane?
The IUPAC name of anthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane (CID 91535468) is anthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane.
What is the SMILES notation for anthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane?
The canonical SMILES for anthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane is C/C(C#N)=N/OS(C)(=O)=O.CC.CC.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane?
The InChIKey is UXKHUINCSRRJCJ-YRALKKDLSA-N. The full InChI is InChI=1S/C14H10.C4H6N2O3S.2C2H6/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-4(3-5)6-9-10(2,7)8;2*1-2/h1-10H;1-2H3;2*1-2H3/b;6-4-;;.
What are the key properties of anthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane?
anthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane has a molecular weight of 400.54 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;[(Z)-1-cyanoethylideneamino] methanesulfonate;ethane is sourced from PubChem (CID 91535468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).