(E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium

C21H35N4O5Y- — CID 58435775

IUPAC(E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium
SMILESCC(=O)/C=C/CC(C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)N(C)C(C)[C-]=O)N(C)C.[Y]
InChIInChI=1S/C21H35N4O5.Y/c1-14(13-26)23(7)19(28)16(3)24(8)20(29)17(4)25(9)21(30)18(22(5)6)12-10-11-15(2)27;/h10-11,14,16-18H,12H2,1-9H3;/q-1;/b11-10+;
InChIKeySHOGQDHYWBCGGF-ASTDGNLGSA-N
MW512.44 g/mol
LogP0.10
Rot. Bonds11

About (E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium

(E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium (PubChem CID 58435775) has the molecular formula C21H35N4O5Y- and a molecular weight of 512.44 g/mol. Its IUPAC name is (E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium.

Molecular Properties

Compound Name(E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium
PubChem CID58435775
Molecular FormulaC21H35N4O5Y-
Molecular Weight512.44 g/mol
Exact Mass512.17
IUPAC Name(E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium
SMILESCC(=O)/C=C/CC(C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)N(C)C(C)[C-]=O)N(C)C.[Y]
InChIInChI=1S/C21H35N4O5.Y/c1-14(13-26)23(7)19(28)16(3)24(8)20(29)17(4)25(9)21(30)18(22(5)6)12-10-11-15(2)27;/h10-11,14,16-18H,12H2,1-9H3;/q-1;/b11-10+;
InChIKeySHOGQDHYWBCGGF-ASTDGNLGSA-N
XLogP0.10
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium?
The IUPAC name of (E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium (CID 58435775) is (E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium.
What is the SMILES notation for (E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium?
The canonical SMILES for (E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium is CC(=O)/C=C/CC(C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)N(C)C(C)[C-]=O)N(C)C.[Y].
What is the InChIKey of (E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium?
The InChIKey is SHOGQDHYWBCGGF-ASTDGNLGSA-N. The full InChI is InChI=1S/C21H35N4O5.Y/c1-14(13-26)23(7)19(28)16(3)24(8)20(29)17(4)25(9)21(30)18(22(5)6)12-10-11-15(2)27;/h10-11,14,16-18H,12H2,1-9H3;/q-1;/b11-10+;.
What are the key properties of (E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium?
(E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium has a molecular weight of 512.44 g/mol, XLogP of 0.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(dimethylamino)-N-methyl-N-[1-[methyl-[1-[methyl(1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxohept-4-enamide;yttrium is sourced from PubChem (CID 58435775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).