(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine

C22H39NOSSi — CID 134813845

IUPAC(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine
SMILESC=C[C@H](NCCc1cccs1)/C(=C/CCC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H39NOSSi/c1-9-20(23-16-15-19-13-11-17-25-19)21(14-10-12-18(2)3)24-26(7,8)22(4,5)6/h9,11,13-14,17-18,20,23H,1,10,12,15-16H2,2-8H3/b21-14-/t20-/m0/s1
InChIKeyWXCARUICUUJYQY-RUAJRXAUSA-N
MW393.71 g/mol
LogP6.78
Rot. Bonds11

About (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine

(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine (PubChem CID 134813845) has the molecular formula C22H39NOSSi and a molecular weight of 393.71 g/mol. Its IUPAC name is (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine.

Molecular Properties

Compound Name(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine
PubChem CID134813845
Molecular FormulaC22H39NOSSi
Molecular Weight393.71 g/mol
Exact Mass393.25
IUPAC Name(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine
SMILESC=C[C@H](NCCc1cccs1)/C(=C/CCC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H39NOSSi/c1-9-20(23-16-15-19-13-11-17-25-19)21(14-10-12-18(2)3)24-26(7,8)22(4,5)6/h9,11,13-14,17-18,20,23H,1,10,12,15-16H2,2-8H3/b21-14-/t20-/m0/s1
InChIKeyWXCARUICUUJYQY-RUAJRXAUSA-N
XLogP6.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.71
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

N-(1-methoxypropan-2-yl)-2-thiophen-2-ylpropan-1-amine
CID 75495456
(2S)-4-methyl-1-triethylsilyloxy-N-[(1S)-2,2,2-trifluoro-1-(4-methylthiophen-2-yl)ethyl]pentan-2-amine
CID 69020859
(S,Z)-4-((tert-butyldimethylsilyl)oxy)-8-methyl-N-(2-(thiophen-2-yl)ethyl)non-4-en-3-amine
CID 134813856
1-[tert-butyl(dimethyl)silyl]oxy-N-[(E)-3-thiophen-2-ylprop-2-enyl]propan-2-amine
CID 142701130
(2S)-N-[(2S)-1-methoxypropan-2-yl]-2-thiophen-2-ylpropan-1-amine
CID 97788874
(2R)-N-[(2S)-1-methoxypropan-2-yl]-2-thiophen-2-ylpropan-1-amine
CID 97788875
(2S)-N-[(2R)-1-methoxypropan-2-yl]-2-thiophen-2-ylpropan-1-amine
CID 97788876
(2R)-N-[(2R)-1-methoxypropan-2-yl]-2-thiophen-2-ylpropan-1-amine
CID 97788877
1-[tert-butyl(dimethyl)silyl]oxy-N-(thiophen-2-ylmethyl)but-3-en-2-amine
CID 102137632
3-methoxy-N-(2-thiophen-2-ylpropyl)butan-2-amine
CID 115722137

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine?
The IUPAC name of (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine (CID 134813845) is (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine.
What is the SMILES notation for (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine?
The canonical SMILES for (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine is C=C[C@H](NCCc1cccs1)/C(=C/CCC(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine?
The InChIKey is WXCARUICUUJYQY-RUAJRXAUSA-N. The full InChI is InChI=1S/C22H39NOSSi/c1-9-20(23-16-15-19-13-11-17-25-19)21(14-10-12-18(2)3)24-26(7,8)22(4,5)6/h9,11,13-14,17-18,20,23H,1,10,12,15-16H2,2-8H3/b21-14-/t20-/m0/s1.
What are the key properties of (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine?
(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine has a molecular weight of 393.71 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-N-(2-thiophen-2-ylethyl)nona-1,4-dien-3-amine is sourced from PubChem (CID 134813845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).