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

C31H54N2O3 — CID 142247798

About 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

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 (PubChem CID 142247798) has the molecular formula C31H54N2O3 and a molecular weight of 502.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 142247798
• Molecular Formula: C31H54N2O3
• Molecular Weight: 502.78 g/mol
• Exact Mass: 502.41
• IUPAC Name: 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
• SMILES: 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(/C)CC
• InChI: InChI=1S/C21H37NO3.C10H17N/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;1-5-8-10(7-3)11-9(4)6-2/h10,15-18,23H,7-9,11-13H2,1-6H3,(H,22,24);5,7-8H,6H2,1-4H3/b14-10-;8-5-,10-7-,11-9+/t15?,16-,17?,18?;/m0./s1
• InChIKey: VWCSDHWICHYOSQ-FXKRUSFMSA-N
• XLogP: 7.21
• TPSA: 78.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.78
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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(/C)CC.

What is the InChIKey of 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?

The InChIKey is VWCSDHWICHYOSQ-FXKRUSFMSA-N. The full InChI is InChI=1S/C21H37NO3.C10H17N/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;1-5-8-10(7-3)11-9(4)6-2/h10,15-18,23H,7-9,11-13H2,1-6H3,(H,22,24);5,7-8H,6H2,1-4H3/b14-10-;8-5-,10-7-,11-9+/t15?,16-,17?,18?;/m0./s1.

What are the key properties of 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?

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 has a molecular weight of 502.78 g/mol, XLogP of 7.21, 3 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]butan-2-imine;(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 142247798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).