[2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten

C20H29NOSW — CID 170770242

IUPAC[2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten
SMILESC=C(/C(C)=C\C)c1cccc(C(C)CCSCCC(N)C(O)=[W])c1
InChIInChI=1S/C20H29NOS.W/c1-5-15(2)17(4)19-8-6-7-18(13-19)16(3)9-11-23-12-10-20(21)14-22;/h5-8,13,16,20,22H,4,9-12,21H2,1-3H3;/b15-5-;
InChIKeyUBDOQEBKEPFEQW-PZTRBQFESA-N
MW515.37 g/mol
LogP4.66
Rot. Bonds10

About [2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten

[2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten (PubChem CID 170770242) has the molecular formula C20H29NOSW and a molecular weight of 515.37 g/mol. Its IUPAC name is [2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten.

Molecular Properties

Compound Name[2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten
PubChem CID170770242
Molecular FormulaC20H29NOSW
Molecular Weight515.37 g/mol
Exact Mass515.15
IUPAC Name[2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten
SMILESC=C(/C(C)=C\C)c1cccc(C(C)CCSCCC(N)C(O)=[W])c1
InChIInChI=1S/C20H29NOS.W/c1-5-15(2)17(4)19-8-6-7-18(13-19)16(3)9-11-23-12-10-20(21)14-22;/h5-8,13,16,20,22H,4,9-12,21H2,1-3H3;/b15-5-;
InChIKeyUBDOQEBKEPFEQW-PZTRBQFESA-N
XLogP4.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.37
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten?
The IUPAC name of [2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten (CID 170770242) is [2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten.
What is the SMILES notation for [2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten?
The canonical SMILES for [2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten is C=C(/C(C)=C\C)c1cccc(C(C)CCSCCC(N)C(O)=[W])c1.
What is the InChIKey of [2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten?
The InChIKey is UBDOQEBKEPFEQW-PZTRBQFESA-N. The full InChI is InChI=1S/C20H29NOS.W/c1-5-15(2)17(4)19-8-6-7-18(13-19)16(3)9-11-23-12-10-20(21)14-22;/h5-8,13,16,20,22H,4,9-12,21H2,1-3H3;/b15-5-;.
What are the key properties of [2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten?
[2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten has a molecular weight of 515.37 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-hydroxy-4-[3-[3-[(3Z)-3-methylpenta-1,3-dien-2-yl]phenyl]butylsulfanyl]butylidene]tungsten is sourced from PubChem (CID 170770242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).