N-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine

C42H83N3O2 — CID 72521646

IUPACN-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine
SMILESCCCCCCCCC=CCCCCCCCNCOCCC/C=N/CCNCOCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H83N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-44-41-47-40-34-32-35-43-37-38-45-42-46-39-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35,44-45H,3-16,21-34,36-42H2,1-2H3/b19-17?,20-18?,43-35+
InChIKeyMXMSJYVRSQASNN-BWERIMHOSA-N
MW662.14 g/mol
LogP12.26
Rot. Bonds41

About N-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine

N-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine (PubChem CID 72521646) has the molecular formula C42H83N3O2 and a molecular weight of 662.14 g/mol. Its IUPAC name is N-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine.

Molecular Properties

Compound NameN-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine
PubChem CID72521646
Molecular FormulaC42H83N3O2
Molecular Weight662.14 g/mol
Exact Mass661.65
IUPAC NameN-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine
SMILESCCCCCCCCC=CCCCCCCCNCOCCC/C=N/CCNCOCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H83N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-44-41-47-40-34-32-35-43-37-38-45-42-46-39-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35,44-45H,3-16,21-34,36-42H2,1-2H3/b19-17?,20-18?,43-35+
InChIKeyMXMSJYVRSQASNN-BWERIMHOSA-N
XLogP12.26
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.14
LogP ≤ 512.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine?
The IUPAC name of N-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine (CID 72521646) is N-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine.
What is the SMILES notation for N-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine?
The canonical SMILES for N-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine is CCCCCCCCC=CCCCCCCCNCOCCC/C=N/CCNCOCCCCCCCC=CCCCCCCCC.
What is the InChIKey of N-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine?
The InChIKey is MXMSJYVRSQASNN-BWERIMHOSA-N. The full InChI is InChI=1S/C42H83N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-44-41-47-40-34-32-35-43-37-38-45-42-46-39-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35,44-45H,3-16,21-34,36-42H2,1-2H3/b19-17?,20-18?,43-35+.
What are the key properties of N-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine?
N-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine has a molecular weight of 662.14 g/mol, XLogP of 12.26, 41 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(heptadec-8-enoxymethylamino)ethylimino]butoxymethyl]heptadec-8-en-1-amine is sourced from PubChem (CID 72521646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).