N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione

C36H64N2O3 — CID 142247801

IUPACN-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)CCC1.C/C=C\C(=C\C)\N=C(/CCCC)CC(C)C
InChIInChI=1S/C21H37NO3.C15H27N/c1-14-8-7-9-15(2)11-17(4)20(25)21(5,6)18(23)12-19(24)22-13-16(3)10-14;1-6-9-11-15(12-13(4)5)16-14(8-3)10-7-2/h10,15-18,23H,7-9,11-13H2,1-6H3,(H,22,24);7-8,10,13H,6,9,11-12H2,1-5H3/b14-10-;10-7-,14-8-,16-15+/t15?,16-,17?,18?;/m0./s1
InChIKeyUOJVSQIPGAVAQT-KOKICNMWSA-N
MW572.92 g/mol
LogP9.02
Rot. Bonds7

About N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione

N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione (PubChem CID 142247801) has the molecular formula C36H64N2O3 and a molecular weight of 572.92 g/mol. Its IUPAC name is N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound NameN-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
PubChem CID142247801
Molecular FormulaC36H64N2O3
Molecular Weight572.92 g/mol
Exact Mass572.49
IUPAC NameN-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)CCC1.C/C=C\C(=C\C)\N=C(/CCCC)CC(C)C
InChIInChI=1S/C21H37NO3.C15H27N/c1-14-8-7-9-15(2)11-17(4)20(25)21(5,6)18(23)12-19(24)22-13-16(3)10-14;1-6-9-11-15(12-13(4)5)16-14(8-3)10-7-2/h10,15-18,23H,7-9,11-13H2,1-6H3,(H,22,24);7-8,10,13H,6,9,11-12H2,1-5H3/b14-10-;10-7-,14-8-,16-15+/t15?,16-,17?,18?;/m0./s1
InChIKeyUOJVSQIPGAVAQT-KOKICNMWSA-N
XLogP9.02
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.92
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane
CID 142099494
N-[(2Z,4Z)-hexa-2,4-dien-3-yl]propan-2-imine;(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;propane
CID 142177223
N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177251
ethane;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-3-methylbutan-2-imine;(15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-azacyclohexadecane-2,6-dione;methanol
CID 142247793
N-[(2Z,4Z)-hexa-2,4-dien-3-yl]butan-2-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247798
(Z)-1-cyclobutyl-N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pent-3-en-1-imine;(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione
CID 142247824
(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;[5-[(Z)-prop-1-enyl]-3H-pyrrol-2-yl]methanol
CID 142247828
(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;3-methyl-N-[(1Z,3Z)-1-methylsulfanylpenta-1,3-dien-2-yl]butan-1-imine
CID 142247851
2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247854
cis-(13R,15S)-4,13-dihydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine
CID 142247864
(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-(2-methylpropyl)-5-[(Z)-prop-1-enyl]-3H-pyrrole
CID 142247866
(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine
CID 142247878

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione?
The IUPAC name of N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione (CID 142247801) is N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione is C/C1=C/[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)CCC1.C/C=C\C(=C\C)\N=C(/CCCC)CC(C)C.
What is the InChIKey of N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione?
The InChIKey is UOJVSQIPGAVAQT-KOKICNMWSA-N. The full InChI is InChI=1S/C21H37NO3.C15H27N/c1-14-8-7-9-15(2)11-17(4)20(25)21(5,6)18(23)12-19(24)22-13-16(3)10-14;1-6-9-11-15(12-13(4)5)16-14(8-3)10-7-2/h10,15-18,23H,7-9,11-13H2,1-6H3,(H,22,24);7-8,10,13H,6,9,11-12H2,1-5H3/b14-10-;10-7-,14-8-,16-15+/t15?,16-,17?,18?;/m0./s1.
What are the key properties of N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione?
N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione has a molecular weight of 572.92 g/mol, XLogP of 9.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyloctan-4-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 142247801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).