[[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene

C27H32N2O3S — CID 90950677

IUPAC[[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene
SMILESCC.CC.CS(=O)(=O)ON=C1CC(=C(C#N)c2ccccc2)C1.c1ccc2ccccc2c1
InChIInChI=1S/C13H12N2O3S.C10H8.2C2H6/c1-19(16,17)18-15-12-7-11(8-12)13(9-14)10-5-3-2-4-6-10;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2/h2-6H,7-8H2,1H3;1-8H;2*1-2H3/b13-11-,15-12+;;;
InChIKeyQWWDIALMLVTBDJ-BAJVSTBTSA-N
MW464.63 g/mol
LogP6.98
Rot. Bonds3

About [[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene

[[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene (PubChem CID 90950677) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is [[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene.

Molecular Properties

Compound Name[[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene
PubChem CID90950677
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name[[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene
SMILESCC.CC.CS(=O)(=O)ON=C1CC(=C(C#N)c2ccccc2)C1.c1ccc2ccccc2c1
InChIInChI=1S/C13H12N2O3S.C10H8.2C2H6/c1-19(16,17)18-15-12-7-11(8-12)13(9-14)10-5-3-2-4-6-10;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2/h2-6H,7-8H2,1H3;1-8H;2*1-2H3/b13-11-,15-12+;;;
InChIKeyQWWDIALMLVTBDJ-BAJVSTBTSA-N
XLogP6.98
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene?
The IUPAC name of [[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene (CID 90950677) is [[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene.
What is the SMILES notation for [[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene?
The canonical SMILES for [[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene is CC.CC.CS(=O)(=O)ON=C1CC(=C(C#N)c2ccccc2)C1.c1ccc2ccccc2c1.
What is the InChIKey of [[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene?
The InChIKey is QWWDIALMLVTBDJ-BAJVSTBTSA-N. The full InChI is InChI=1S/C13H12N2O3S.C10H8.2C2H6/c1-19(16,17)18-15-12-7-11(8-12)13(9-14)10-5-3-2-4-6-10;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2/h2-6H,7-8H2,1H3;1-8H;2*1-2H3/b13-11-,15-12+;;;.
What are the key properties of [[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene?
[[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene has a molecular weight of 464.63 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[cyano(phenyl)methylidene]cyclobutylidene]amino] methanesulfonate;ethane;naphthalene is sourced from PubChem (CID 90950677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).