5,6-didodecoxy-3-iminoisoindol-1-amine

C32H55N3O2 — CID 10414100

IUPAC5,6-didodecoxy-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc21
InChIInChI=1S/C32H55N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-36-29-25-27-28(32(34)35-31(27)33)26-30(29)37-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3,(H3,33,34,35)
InChIKeyDLUPSRODGOLYEJ-UHFFFAOYSA-N
MW513.81 g/mol
LogP9.33
Rot. Bonds24

About 5,6-didodecoxy-3-iminoisoindol-1-amine

5,6-didodecoxy-3-iminoisoindol-1-amine (PubChem CID 10414100) has the molecular formula C32H55N3O2 and a molecular weight of 513.81 g/mol. Its IUPAC name is 5,6-didodecoxy-3-iminoisoindol-1-amine.

Molecular Properties

Compound Name5,6-didodecoxy-3-iminoisoindol-1-amine
PubChem CID10414100
Molecular FormulaC32H55N3O2
Molecular Weight513.81 g/mol
Exact Mass513.43
IUPAC Name5,6-didodecoxy-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc21
InChIInChI=1S/C32H55N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-36-29-25-27-28(32(34)35-31(27)33)26-30(29)37-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3,(H3,33,34,35)
InChIKeyDLUPSRODGOLYEJ-UHFFFAOYSA-N
XLogP9.33
TPSA80.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.81
LogP ≤ 59.33
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 5,6-didodecoxy-3-iminoisoindol-1-amine?
The IUPAC name of 5,6-didodecoxy-3-iminoisoindol-1-amine (CID 10414100) is 5,6-didodecoxy-3-iminoisoindol-1-amine.
What is the SMILES notation for 5,6-didodecoxy-3-iminoisoindol-1-amine?
The canonical SMILES for 5,6-didodecoxy-3-iminoisoindol-1-amine is [H]/N=C1\N=C(N)c2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc21.
What is the InChIKey of 5,6-didodecoxy-3-iminoisoindol-1-amine?
The InChIKey is DLUPSRODGOLYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-36-29-25-27-28(32(34)35-31(27)33)26-30(29)37-24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3,(H3,33,34,35).
What are the key properties of 5,6-didodecoxy-3-iminoisoindol-1-amine?
5,6-didodecoxy-3-iminoisoindol-1-amine has a molecular weight of 513.81 g/mol, XLogP of 9.33, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-didodecoxy-3-iminoisoindol-1-amine is sourced from PubChem (CID 10414100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).