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

C35H68N2O4 — CID 142247793

IUPACethane;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
SMILESC/C=C\C(=C\C)\N=C(/C)C(C)C.CC.CC1CCCC(C)C[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1.CO
InChIInChI=1S/C21H39NO3.C11H19N.C2H6.CH4O/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;1-6-8-11(7-2)12-10(5)9(3)4;2*1-2/h14-18,23H,7-13H2,1-6H3,(H,22,24);6-9H,1-5H3;1-2H3;2H,1H3/b;8-6-,11-7-,12-10+;;/t14?,15?,16-,17?,18?;;;/m0.../s1
InChIKeyZDYMPMDPHRDELB-YNSUPNKVSA-N
MW580.94 g/mol
LogP8.18
Rot. Bonds3

About 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

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 (PubChem CID 142247793) has the molecular formula C35H68N2O4 and a molecular weight of 580.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID142247793
Molecular FormulaC35H68N2O4
Molecular Weight580.94 g/mol
Exact Mass580.52
IUPAC Nameethane;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
SMILESC/C=C\C(=C\C)\N=C(/C)C(C)C.CC.CC1CCCC(C)C[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1.CO
InChIInChI=1S/C21H39NO3.C11H19N.C2H6.CH4O/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;1-6-8-11(7-2)12-10(5)9(3)4;2*1-2/h14-18,23H,7-13H2,1-6H3,(H,22,24);6-9H,1-5H3;1-2H3;2H,1H3/b;8-6-,11-7-,12-10+;;/t14?,15?,16-,17?,18?;;;/m0.../s1
InChIKeyZDYMPMDPHRDELB-YNSUPNKVSA-N
XLogP8.18
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.94
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
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
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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\C(=C\C)\N=C(/C)C(C)C.CC.CC1CCCC(C)C[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1.CO.
What is the InChIKey of 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?
The InChIKey is ZDYMPMDPHRDELB-YNSUPNKVSA-N. The full InChI is InChI=1S/C21H39NO3.C11H19N.C2H6.CH4O/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;1-6-8-11(7-2)12-10(5)9(3)4;2*1-2/h14-18,23H,7-13H2,1-6H3,(H,22,24);6-9H,1-5H3;1-2H3;2H,1H3/b;8-6-,11-7-,12-10+;;/t14?,15?,16-,17?,18?;;;/m0.../s1.
What are the key properties of 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?
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 has a molecular weight of 580.94 g/mol, XLogP of 8.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142247793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).