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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Related Compounds

3-Imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine
CID 12606474
3,3-Diethoxyisoindol-1-amine
CID 2985018
7-Imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine
CID 134892898
3-Methoxy-1H-isoindol-1-imine
CID 12328983
5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine
CID 12606472
7-Imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine
CID 134871538
3-Fluoro-5-(octoxymethyl)benzenecarboximidamide
CID 81540581
3-Methyl-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 113590927
N'-hydroxy-3-methyl-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
CID 114483322
3-Methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide
CID 114483698
3-Methyl-4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide
CID 114483751
4-[(2-Fluorophenyl)methoxymethyl]-3-methylbenzenecarboximidamide
CID 114483797

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).