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

C22H37NOSi — CID 134813830

IUPAC(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4-dien-3-amine
SMILESC=C[C@H](NCc1ccccc1)/C(=C/CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H37NOSi/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/h9,11,13-17,20,23H,2,8,10,12,18H2,1,3-7H3/b21-17-/t20-/m0/s1
InChIKeyIPSKDEUYRNLPGC-HOJYTFPLSA-N
MW359.63 g/mol
LogP6.43
Rot. Bonds10

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

(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4-dien-3-amine (PubChem CID 134813830) has the molecular formula C22H37NOSi and a molecular weight of 359.63 g/mol. Its IUPAC name is (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4-dien-3-amine.

Molecular Properties

Compound Name(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4-dien-3-amine
PubChem CID134813830
Molecular FormulaC22H37NOSi
Molecular Weight359.63 g/mol
Exact Mass359.26
IUPAC Name(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4-dien-3-amine
SMILESC=C[C@H](NCc1ccccc1)/C(=C/CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H37NOSi/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/h9,11,13-17,20,23H,2,8,10,12,18H2,1,3-7H3/b21-17-/t20-/m0/s1
InChIKeyIPSKDEUYRNLPGC-HOJYTFPLSA-N
XLogP6.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.63
LogP ≤ 56.43
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-dien-3-amine?
The IUPAC name of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4-dien-3-amine (CID 134813830) is (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4-dien-3-amine.
What is the SMILES notation for (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4-dien-3-amine?
The canonical SMILES for (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4-dien-3-amine is C=C[C@H](NCc1ccccc1)/C(=C/CCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4-dien-3-amine?
The InChIKey is IPSKDEUYRNLPGC-HOJYTFPLSA-N. The full InChI is InChI=1S/C22H37NOSi/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/h9,11,13-17,20,23H,2,8,10,12,18H2,1,3-7H3/b21-17-/t20-/m0/s1.
What are the key properties of (3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4-dien-3-amine?
(3S,4Z)-N-benzyl-4-[tert-butyl(dimethyl)silyl]oxynona-1,4-dien-3-amine has a molecular weight of 359.63 g/mol, XLogP of 6.43, 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-dien-3-amine is sourced from PubChem (CID 134813830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).