(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine

C22H35NOSi — CID 134813794

IUPAC(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine
SMILESC=CCC/C=C(\O[Si](C)(C)C(C)(C)C)[C@H](C=C)NCc1ccccc1
InChIInChI=1S/C22H35NOSi/c1-8-10-12-17-21(24-25(6,7)22(3,4)5)20(9-2)23-18-19-15-13-11-14-16-19/h8-9,11,13-17,20,23H,1-2,10,12,18H2,3-7H3/b21-17-/t20-/m0/s1
InChIKeyCZZIEWVOBSIEFX-HOJYTFPLSA-N
MW357.61 g/mol
LogP6.20
Rot. Bonds10

About (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine

(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine (PubChem CID 134813794) has the molecular formula C22H35NOSi and a molecular weight of 357.61 g/mol. Its IUPAC name is (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine.

Molecular Properties

Compound Name(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine
PubChem CID134813794
Molecular FormulaC22H35NOSi
Molecular Weight357.61 g/mol
Exact Mass357.25
IUPAC Name(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine
SMILESC=CCC/C=C(\O[Si](C)(C)C(C)(C)C)[C@H](C=C)NCc1ccccc1
InChIInChI=1S/C22H35NOSi/c1-8-10-12-17-21(24-25(6,7)22(3,4)5)20(9-2)23-18-19-15-13-11-14-16-19/h8-9,11,13-17,20,23H,1-2,10,12,18H2,3-7H3/b21-17-/t20-/m0/s1
InChIKeyCZZIEWVOBSIEFX-HOJYTFPLSA-N
XLogP6.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]oxynona-1,4,8-trien-3-amine?
The IUPAC name of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine (CID 134813794) is (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine.
What is the SMILES notation for (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine?
The canonical SMILES for (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine is C=CCC/C=C(\O[Si](C)(C)C(C)(C)C)[C@H](C=C)NCc1ccccc1.
What is the InChIKey of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine?
The InChIKey is CZZIEWVOBSIEFX-HOJYTFPLSA-N. The full InChI is InChI=1S/C22H35NOSi/c1-8-10-12-17-21(24-25(6,7)22(3,4)5)20(9-2)23-18-19-15-13-11-14-16-19/h8-9,11,13-17,20,23H,1-2,10,12,18H2,3-7H3/b21-17-/t20-/m0/s1.
What are the key properties of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine?
(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine has a molecular weight of 357.61 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4,8-trien-3-amine is sourced from PubChem (CID 134813794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).