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

C32H54N2O3 — CID 142177251

IUPACN-[(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
SMILESC/C=C\C(=C\C)\N=C(/C)CCC.CC1=C\CCN(C)C(=O)C[C@H](O)C(C)(C)C(=O)C(C)CC(C)C\C=C\1
InChIInChI=1S/C21H35NO3.C11H19N/c1-15-9-7-10-16(2)13-17(3)20(25)21(4,5)18(23)14-19(24)22(6)12-8-11-15;1-5-8-10(4)12-11(7-3)9-6-2/h7,9,11,16-18,23H,8,10,12-14H2,1-6H3;6-7,9H,5,8H2,1-4H3/b9-7+,15-11+;9-6-,11-7-,12-10+/t16?,17?,18-;/m0./s1
InChIKeyFBWSKLLXWCIOSH-WCAYSTEBSA-N
MW514.80 g/mol
LogP7.48
Rot. Bonds4

About 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

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 (PubChem CID 142177251) has the molecular formula C32H54N2O3 and a molecular weight of 514.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID142177251
Molecular FormulaC32H54N2O3
Molecular Weight514.80 g/mol
Exact Mass514.41
IUPAC NameN-[(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
SMILESC/C=C\C(=C\C)\N=C(/C)CCC.CC1=C\CCN(C)C(=O)C[C@H](O)C(C)(C)C(=O)C(C)CC(C)C\C=C\1
InChIInChI=1S/C21H35NO3.C11H19N/c1-15-9-7-10-16(2)13-17(3)20(25)21(4,5)18(23)14-19(24)22(6)12-8-11-15;1-5-8-10(4)12-11(7-3)9-6-2/h7,9,11,16-18,23H,8,10,12-14H2,1-6H3;6-7,9H,5,8H2,1-4H3/b9-7+,15-11+;9-6-,11-7-,12-10+/t16?,17?,18-;/m0./s1
InChIKeyFBWSKLLXWCIOSH-WCAYSTEBSA-N
XLogP7.48
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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
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
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
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
(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole
CID 142247884

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\C(=C\C)\N=C(/C)CCC.CC1=C\CCN(C)C(=O)C[C@H](O)C(C)(C)C(=O)C(C)CC(C)C\C=C\1.
What is the InChIKey of 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?
The InChIKey is FBWSKLLXWCIOSH-WCAYSTEBSA-N. The full InChI is InChI=1S/C21H35NO3.C11H19N/c1-15-9-7-10-16(2)13-17(3)20(25)21(4,5)18(23)14-19(24)22(6)12-8-11-15;1-5-8-10(4)12-11(7-3)9-6-2/h7,9,11,16-18,23H,8,10,12-14H2,1-6H3;6-7,9H,5,8H2,1-4H3/b9-7+,15-11+;9-6-,11-7-,12-10+/t16?,17?,18-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 514.80 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 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]pentan-2-imine;(4S,11E,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 142177251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).