(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate

C66H100N2O5 — CID 90875438

IUPAC(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCOC[C@H](CC)N=C(c1ccccc1)c1ccccc1.CCCCCCC[C@@H](O)CCOC[C@H](CC)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H61NO3.C27H39NO2/c1-4-7-9-11-12-13-14-16-24-30-38(41)43-37(29-23-15-10-8-5-2)31-32-42-33-36(6-3)40-39(34-25-19-17-20-26-34)35-27-21-18-22-28-35;1-3-5-6-7-14-19-26(29)20-21-30-22-25(4-2)28-27(23-15-10-8-11-16-23)24-17-12-9-13-18-24/h17-22,25-28,36-37H,4-16,23-24,29-33H2,1-3H3;8-13,15-18,25-26,29H,3-7,14,19-22H2,1-2H3/t36-,37+;25-,26+/m00/s1
InChIKeyZGNHJWGJJDCLLL-XGIZDEQASA-N
MW1001.54 g/mol
LogP17.33
Rot. Bonds41

About (3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate

(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate (PubChem CID 90875438) has the molecular formula C66H100N2O5 and a molecular weight of 1001.54 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate.

Molecular Properties

Compound Name(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate
PubChem CID90875438
Molecular FormulaC66H100N2O5
Molecular Weight1001.54 g/mol
Exact Mass1000.76
IUPAC Name(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCOC[C@H](CC)N=C(c1ccccc1)c1ccccc1.CCCCCCC[C@@H](O)CCOC[C@H](CC)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H61NO3.C27H39NO2/c1-4-7-9-11-12-13-14-16-24-30-38(41)43-37(29-23-15-10-8-5-2)31-32-42-33-36(6-3)40-39(34-25-19-17-20-26-34)35-27-21-18-22-28-35;1-3-5-6-7-14-19-26(29)20-21-30-22-25(4-2)28-27(23-15-10-8-11-16-23)24-17-12-9-13-18-24/h17-22,25-28,36-37H,4-16,23-24,29-33H2,1-3H3;8-13,15-18,25-26,29H,3-7,14,19-22H2,1-2H3/t36-,37+;25-,26+/m00/s1
InChIKeyZGNHJWGJJDCLLL-XGIZDEQASA-N
XLogP17.33
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.54
LogP ≤ 517.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate with MolForge

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Related Compounds

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CID 166055317
1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate
CID 20578345
[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate
CID 124560217
(18-oxo-18-propoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;propyl 12-hydroxyoctadecanoate
CID 158185605
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate?
The IUPAC name of (3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate (CID 90875438) is (3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate.
What is the SMILES notation for (3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate?
The canonical SMILES for (3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCOC[C@H](CC)N=C(c1ccccc1)c1ccccc1.CCCCCCC[C@@H](O)CCOC[C@H](CC)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate?
The InChIKey is ZGNHJWGJJDCLLL-XGIZDEQASA-N. The full InChI is InChI=1S/C39H61NO3.C27H39NO2/c1-4-7-9-11-12-13-14-16-24-30-38(41)43-37(29-23-15-10-8-5-2)31-32-42-33-36(6-3)40-39(34-25-19-17-20-26-34)35-27-21-18-22-28-35;1-3-5-6-7-14-19-26(29)20-21-30-22-25(4-2)28-27(23-15-10-8-11-16-23)24-17-12-9-13-18-24/h17-22,25-28,36-37H,4-16,23-24,29-33H2,1-3H3;8-13,15-18,25-26,29H,3-7,14,19-22H2,1-2H3/t36-,37+;25-,26+/m00/s1.
What are the key properties of (3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate?
(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate has a molecular weight of 1001.54 g/mol, XLogP of 17.33, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-ol;[(3R)-1-[(2S)-2-(benzhydrylideneamino)butoxy]decan-3-yl] dodecanoate is sourced from PubChem (CID 90875438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).