(7-amino-4-iminoheptyl) undecanoate

C18H36N2O2 — CID 174574674

IUPAC(7-amino-4-iminoheptyl) undecanoate
SMILES[H]/N=C(\CCCN)CCCOC(=O)CCCCCCCCCC
InChIInChI=1S/C18H36N2O2/c1-2-3-4-5-6-7-8-9-14-18(21)22-16-11-13-17(20)12-10-15-19/h20H,2-16,19H2,1H3/b20-17+
InChIKeyPQPQSKKIIURRPB-LVZFUZTISA-N
MW312.50 g/mol
LogP4.60
Rot. Bonds16

About (7-amino-4-iminoheptyl) undecanoate

(7-amino-4-iminoheptyl) undecanoate (PubChem CID 174574674) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is (7-amino-4-iminoheptyl) undecanoate.

Molecular Properties

Compound Name(7-amino-4-iminoheptyl) undecanoate
PubChem CID174574674
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Name(7-amino-4-iminoheptyl) undecanoate
SMILES[H]/N=C(\CCCN)CCCOC(=O)CCCCCCCCCC
InChIInChI=1S/C18H36N2O2/c1-2-3-4-5-6-7-8-9-14-18(21)22-16-11-13-17(20)12-10-15-19/h20H,2-16,19H2,1H3/b20-17+
InChIKeyPQPQSKKIIURRPB-LVZFUZTISA-N
XLogP4.60
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-amino-4-iminoheptyl) undecanoate?
The IUPAC name of (7-amino-4-iminoheptyl) undecanoate (CID 174574674) is (7-amino-4-iminoheptyl) undecanoate.
What is the SMILES notation for (7-amino-4-iminoheptyl) undecanoate?
The canonical SMILES for (7-amino-4-iminoheptyl) undecanoate is [H]/N=C(\CCCN)CCCOC(=O)CCCCCCCCCC.
What is the InChIKey of (7-amino-4-iminoheptyl) undecanoate?
The InChIKey is PQPQSKKIIURRPB-LVZFUZTISA-N. The full InChI is InChI=1S/C18H36N2O2/c1-2-3-4-5-6-7-8-9-14-18(21)22-16-11-13-17(20)12-10-15-19/h20H,2-16,19H2,1H3/b20-17+.
What are the key properties of (7-amino-4-iminoheptyl) undecanoate?
(7-amino-4-iminoheptyl) undecanoate has a molecular weight of 312.50 g/mol, XLogP of 4.60, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-4-iminoheptyl) undecanoate is sourced from PubChem (CID 174574674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).