N'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium

C32H51N4O2WY- — CID 171653910

IUPACN'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium
SMILESC=c1ccn(Cc2ccc(C(C)(C)COCC([CH2-])(C)C)cc2OC)/c1=C(/N=C(/N)CCC)NCCCCC.[W].[Y]
InChIInChI=1S/C32H51N4O2.W.Y/c1-10-12-13-18-34-30(35-28(33)14-11-2)29-24(3)17-19-36(29)21-25-15-16-26(20-27(25)37-9)32(7,8)23-38-22-31(4,5)6;;/h15-17,19-20,34H,3-4,10-14,18,21-23H2,1-2,5-9H3,(H2,33,35);;/q-1;;/b30-29+;;
InChIKeyATPXMPGTDHLZDA-NFOZGECASA-N
MW796.53 g/mol
LogP5.11
Rot. Bonds16

About N'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium

N'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium (PubChem CID 171653910) has the molecular formula C32H51N4O2WY- and a molecular weight of 796.53 g/mol. Its IUPAC name is N'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium.

Molecular Properties

Compound NameN'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium
PubChem CID171653910
Molecular FormulaC32H51N4O2WY-
Molecular Weight796.53 g/mol
Exact Mass796.26
IUPAC NameN'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium
SMILESC=c1ccn(Cc2ccc(C(C)(C)COCC([CH2-])(C)C)cc2OC)/c1=C(/N=C(/N)CCC)NCCCCC.[W].[Y]
InChIInChI=1S/C32H51N4O2.W.Y/c1-10-12-13-18-34-30(35-28(33)14-11-2)29-24(3)17-19-36(29)21-25-15-16-26(20-27(25)37-9)32(7,8)23-38-22-31(4,5)6;;/h15-17,19-20,34H,3-4,10-14,18,21-23H2,1-2,5-9H3,(H2,33,35);;/q-1;;/b30-29+;;
InChIKeyATPXMPGTDHLZDA-NFOZGECASA-N
XLogP5.11
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium?
The IUPAC name of N'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium (CID 171653910) is N'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium.
What is the SMILES notation for N'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium?
The canonical SMILES for N'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium is C=c1ccn(Cc2ccc(C(C)(C)COCC([CH2-])(C)C)cc2OC)/c1=C(/N=C(/N)CCC)NCCCCC.[W].[Y].
What is the InChIKey of N'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium?
The InChIKey is ATPXMPGTDHLZDA-NFOZGECASA-N. The full InChI is InChI=1S/C32H51N4O2.W.Y/c1-10-12-13-18-34-30(35-28(33)14-11-2)29-24(3)17-19-36(29)21-25-15-16-26(20-27(25)37-9)32(7,8)23-38-22-31(4,5)6;;/h15-17,19-20,34H,3-4,10-14,18,21-23H2,1-2,5-9H3,(H2,33,35);;/q-1;;/b30-29+;;.
What are the key properties of N'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium?
N'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium has a molecular weight of 796.53 g/mol, XLogP of 5.11, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[1-[[4-[1-(2-methanidyl-2-methylpropoxy)-2-methylpropan-2-yl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide;tungsten;yttrium is sourced from PubChem (CID 171653910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).