3-imino-5,6-bis(octoxymethyl)isoindol-1-amine

C26H43N3O2 — CID 86163181

IUPAC3-imino-5,6-bis(octoxymethyl)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc(COCCCCCCCC)c(COCCCCCCCC)cc21
InChIInChI=1S/C26H43N3O2/c1-3-5-7-9-11-13-15-30-19-21-17-23-24(26(28)29-25(23)27)18-22(21)20-31-16-14-12-10-8-6-4-2/h17-18H,3-16,19-20H2,1-2H3,(H3,27,28,29)
InChIKeyIPXVCGGLQUEWOF-UHFFFAOYSA-N
MW429.65 g/mol
LogP6.49
Rot. Bonds18

About 3-imino-5,6-bis(octoxymethyl)isoindol-1-amine

3-imino-5,6-bis(octoxymethyl)isoindol-1-amine (PubChem CID 86163181) has the molecular formula C26H43N3O2 and a molecular weight of 429.65 g/mol. Its IUPAC name is 3-imino-5,6-bis(octoxymethyl)isoindol-1-amine.

Molecular Properties

Compound Name3-imino-5,6-bis(octoxymethyl)isoindol-1-amine
PubChem CID86163181
Molecular FormulaC26H43N3O2
Molecular Weight429.65 g/mol
Exact Mass429.34
IUPAC Name3-imino-5,6-bis(octoxymethyl)isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc(COCCCCCCCC)c(COCCCCCCCC)cc21
InChIInChI=1S/C26H43N3O2/c1-3-5-7-9-11-13-15-30-19-21-17-23-24(26(28)29-25(23)27)18-22(21)20-31-16-14-12-10-8-6-4-2/h17-18H,3-16,19-20H2,1-2H3,(H3,27,28,29)
InChIKeyIPXVCGGLQUEWOF-UHFFFAOYSA-N
XLogP6.49
TPSA80.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.49
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 3-imino-5,6-bis(octoxymethyl)isoindol-1-amine?
The IUPAC name of 3-imino-5,6-bis(octoxymethyl)isoindol-1-amine (CID 86163181) is 3-imino-5,6-bis(octoxymethyl)isoindol-1-amine.
What is the SMILES notation for 3-imino-5,6-bis(octoxymethyl)isoindol-1-amine?
The canonical SMILES for 3-imino-5,6-bis(octoxymethyl)isoindol-1-amine is [H]/N=C1\N=C(N)c2cc(COCCCCCCCC)c(COCCCCCCCC)cc21.
What is the InChIKey of 3-imino-5,6-bis(octoxymethyl)isoindol-1-amine?
The InChIKey is IPXVCGGLQUEWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O2/c1-3-5-7-9-11-13-15-30-19-21-17-23-24(26(28)29-25(23)27)18-22(21)20-31-16-14-12-10-8-6-4-2/h17-18H,3-16,19-20H2,1-2H3,(H3,27,28,29).
What are the key properties of 3-imino-5,6-bis(octoxymethyl)isoindol-1-amine?
3-imino-5,6-bis(octoxymethyl)isoindol-1-amine has a molecular weight of 429.65 g/mol, XLogP of 6.49, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5,6-bis(octoxymethyl)isoindol-1-amine is sourced from PubChem (CID 86163181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).