5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine

C24H43N3O2 — CID 21263548

IUPAC5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)C(N)NC2N
InChIInChI=1S/C24H43N3O2/c1-3-5-7-9-11-13-15-28-21-17-19-20(24(26)27-23(19)25)18-22(21)29-16-14-12-10-8-6-4-2/h17-18,23-24,27H,3-16,25-26H2,1-2H3
InChIKeySJYPXTGKVXJOGE-UHFFFAOYSA-N
MW405.63 g/mol
LogP5.68
Rot. Bonds16

About 5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine

5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine (PubChem CID 21263548) has the molecular formula C24H43N3O2 and a molecular weight of 405.63 g/mol. Its IUPAC name is 5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine.

Molecular Properties

Compound Name5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine
PubChem CID21263548
Molecular FormulaC24H43N3O2
Molecular Weight405.63 g/mol
Exact Mass405.34
IUPAC Name5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine
SMILESCCCCCCCCOc1cc2c(cc1OCCCCCCCC)C(N)NC2N
InChIInChI=1S/C24H43N3O2/c1-3-5-7-9-11-13-15-28-21-17-19-20(24(26)27-23(19)25)18-22(21)29-16-14-12-10-8-6-4-2/h17-18,23-24,27H,3-16,25-26H2,1-2H3
InChIKeySJYPXTGKVXJOGE-UHFFFAOYSA-N
XLogP5.68
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 71339465
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Frequently Asked Questions

What is the IUPAC name of 5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine?
The IUPAC name of 5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine (CID 21263548) is 5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine.
What is the SMILES notation for 5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine?
The canonical SMILES for 5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine is CCCCCCCCOc1cc2c(cc1OCCCCCCCC)C(N)NC2N.
What is the InChIKey of 5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine?
The InChIKey is SJYPXTGKVXJOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O2/c1-3-5-7-9-11-13-15-28-21-17-19-20(24(26)27-23(19)25)18-22(21)29-16-14-12-10-8-6-4-2/h17-18,23-24,27H,3-16,25-26H2,1-2H3.
What are the key properties of 5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine?
5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine has a molecular weight of 405.63 g/mol, XLogP of 5.68, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine is sourced from PubChem (CID 21263548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).