1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone

C26H35N5O6 — CID 175419967

IUPAC1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone
SMILESC/C(=N\OCCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCN)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C26H35N5O6/c1-19(21-4-2-20(3-5-21)18-29-31-28)30-37-17-15-26(36)13-11-24(34)9-7-22(32)6-8-23(33)10-12-25(35)14-16-27/h2-5H,6-18,27H2,1H3/b30-19+
InChIKeyDYFDZADWOCGFIX-NDZAJKAJSA-N
MW513.60 g/mol
LogP3.94
Rot. Bonds21

About 1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone

1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone (PubChem CID 175419967) has the molecular formula C26H35N5O6 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone.

Molecular Properties

Compound Name1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone
PubChem CID175419967
Molecular FormulaC26H35N5O6
Molecular Weight513.60 g/mol
Exact Mass513.26
IUPAC Name1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone
SMILESC/C(=N\OCCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCN)c1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C26H35N5O6/c1-19(21-4-2-20(3-5-21)18-29-31-28)30-37-17-15-26(36)13-11-24(34)9-7-22(32)6-8-23(33)10-12-25(35)14-16-27/h2-5H,6-18,27H2,1H3/b30-19+
InChIKeyDYFDZADWOCGFIX-NDZAJKAJSA-N
XLogP3.94
TPSA181.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone?
The IUPAC name of 1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone (CID 175419967) is 1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone.
What is the SMILES notation for 1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone?
The canonical SMILES for 1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone is C/C(=N\OCCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCN)c1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of 1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone?
The InChIKey is DYFDZADWOCGFIX-NDZAJKAJSA-N. The full InChI is InChI=1S/C26H35N5O6/c1-19(21-4-2-20(3-5-21)18-29-31-28)30-37-17-15-26(36)13-11-24(34)9-7-22(32)6-8-23(33)10-12-25(35)14-16-27/h2-5H,6-18,27H2,1H3/b30-19+.
What are the key properties of 1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone?
1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone has a molecular weight of 513.60 g/mol, XLogP of 3.94, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone is sourced from PubChem (CID 175419967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).