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

C32H56N2O3 — CID 142177223

IUPACN-[(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
SMILESC/C=C\C(=C\C)N=C(C)C.CC1=C\CCNC(=O)C[C@H](O)C(C)(C)C(=O)C(C)C[C@@H](C)C\C=C\1.CCC
InChIInChI=1S/C20H33NO3.C9H15N.C3H8/c1-14-8-6-9-15(2)12-16(3)19(24)20(4,5)17(22)13-18(23)21-11-7-10-14;1-5-7-9(6-2)10-8(3)4;1-3-2/h6,8,10,15-17,22H,7,9,11-13H2,1-5H3,(H,21,23);5-7H,1-4H3;3H2,1-2H3/b8-6+,14-10+;7-5-,9-6-;/t15-,16?,17-;;/m0../s1
InChIKeyAIBJTGBOSWHTKV-GKTUVPDSSA-N
MW516.81 g/mol
LogP7.77
Rot. Bonds2

About 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

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 (PubChem CID 142177223) has the molecular formula C32H56N2O3 and a molecular weight of 516.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID142177223
Molecular FormulaC32H56N2O3
Molecular Weight516.81 g/mol
Exact Mass516.43
IUPAC NameN-[(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
SMILESC/C=C\C(=C\C)N=C(C)C.CC1=C\CCNC(=O)C[C@H](O)C(C)(C)C(=O)C(C)C[C@@H](C)C\C=C\1.CCC
InChIInChI=1S/C20H33NO3.C9H15N.C3H8/c1-14-8-6-9-15(2)12-16(3)19(24)20(4,5)17(22)13-18(23)21-11-7-10-14;1-5-7-9(6-2)10-8(3)4;1-3-2/h6,8,10,15-17,22H,7,9,11-13H2,1-5H3,(H,21,23);5-7H,1-4H3;3H2,1-2H3/b8-6+,14-10+;7-5-,9-6-;/t15-,16?,17-;;/m0../s1
InChIKeyAIBJTGBOSWHTKV-GKTUVPDSSA-N
XLogP7.77
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 57.77
H-Bond Donors ≤ 52
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]propan-2-imine;(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;propane 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
(4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177233
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\C(=C\C)N=C(C)C.CC1=C\CCNC(=O)C[C@H](O)C(C)(C)C(=O)C(C)C[C@@H](C)C\C=C\1.CCC.
What is the InChIKey of 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?
The InChIKey is AIBJTGBOSWHTKV-GKTUVPDSSA-N. The full InChI is InChI=1S/C20H33NO3.C9H15N.C3H8/c1-14-8-6-9-15(2)12-16(3)19(24)20(4,5)17(22)13-18(23)21-11-7-10-14;1-5-7-9(6-2)10-8(3)4;1-3-2/h6,8,10,15-17,22H,7,9,11-13H2,1-5H3,(H,21,23);5-7H,1-4H3;3H2,1-2H3/b8-6+,14-10+;7-5-,9-6-;/t15-,16?,17-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 516.81 g/mol, XLogP of 7.77, 2 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]propan-2-imine;(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;propane is sourced from PubChem (CID 142177223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).