(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine

C24H39NO3Si — CID 134813857

IUPAC(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine
SMILESC=C[C@H](NCc1ccccc1)/C(=C/CCC1OCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H39NO3Si/c1-7-21(25-19-20-13-9-8-10-14-20)22(28-29(5,6)24(2,3)4)15-11-16-23-26-17-12-18-27-23/h7-10,13-15,21,23,25H,1,11-12,16-19H2,2-6H3/b22-15-/t21-/m0/s1
InChIKeyYJPRUJLPUFGJCL-FLVGQNKLSA-N
MW417.67 g/mol
LogP5.78
Rot. Bonds10

About (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine

(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine (PubChem CID 134813857) has the molecular formula C24H39NO3Si and a molecular weight of 417.67 g/mol. Its IUPAC name is (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine.

Molecular Properties

Compound Name(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine
PubChem CID134813857
Molecular FormulaC24H39NO3Si
Molecular Weight417.67 g/mol
Exact Mass417.27
IUPAC Name(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine
SMILESC=C[C@H](NCc1ccccc1)/C(=C/CCC1OCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H39NO3Si/c1-7-21(25-19-20-13-9-8-10-14-20)22(28-29(5,6)24(2,3)4)15-11-16-23-26-17-12-18-27-23/h7-10,13-15,21,23,25H,1,11-12,16-19H2,2-6H3/b22-15-/t21-/m0/s1
InChIKeyYJPRUJLPUFGJCL-FLVGQNKLSA-N
XLogP5.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine?
The IUPAC name of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine (CID 134813857) is (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine.
What is the SMILES notation for (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine?
The canonical SMILES for (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine is C=C[C@H](NCc1ccccc1)/C(=C/CCC1OCCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine?
The InChIKey is YJPRUJLPUFGJCL-FLVGQNKLSA-N. The full InChI is InChI=1S/C24H39NO3Si/c1-7-21(25-19-20-13-9-8-10-14-20)22(28-29(5,6)24(2,3)4)15-11-16-23-26-17-12-18-27-23/h7-10,13-15,21,23,25H,1,11-12,16-19H2,2-6H3/b22-15-/t21-/m0/s1.
What are the key properties of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine?
(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine has a molecular weight of 417.67 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxan-2-yl)hepta-1,4-dien-3-amine is sourced from PubChem (CID 134813857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).