6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate

C22H32N4O3 — CID 24800127

IUPAC6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate
SMILESO=[N+]([O-])OCCCCCCNCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C22H32N4O3/c27-26(28)29-17-8-2-1-7-14-23-15-9-16-24-22-18-10-3-5-12-20(18)25-21-13-6-4-11-19(21)22/h3,5,10,12,23H,1-2,4,6-9,11,13-17H2,(H,24,25)
InChIKeyKDYGCIXCFTVKNZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.27
Rot. Bonds13

About 6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate

6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate (PubChem CID 24800127) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate.

Molecular Properties

Compound Name6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate
PubChem CID24800127
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate
SMILESO=[N+]([O-])OCCCCCCNCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C22H32N4O3/c27-26(28)29-17-8-2-1-7-14-23-15-9-16-24-22-18-10-3-5-12-20(18)25-21-13-6-4-11-19(21)22/h3,5,10,12,23H,1-2,4,6-9,11,13-17H2,(H,24,25)
InChIKeyKDYGCIXCFTVKNZ-UHFFFAOYSA-N
XLogP4.27
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate?
The IUPAC name of 6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate (CID 24800127) is 6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate.
What is the SMILES notation for 6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate?
The canonical SMILES for 6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate is O=[N+]([O-])OCCCCCCNCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate?
The InChIKey is KDYGCIXCFTVKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c27-26(28)29-17-8-2-1-7-14-23-15-9-16-24-22-18-10-3-5-12-20(18)25-21-13-6-4-11-19(21)22/h3,5,10,12,23H,1-2,4,6-9,11,13-17H2,(H,24,25).
What are the key properties of 6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate?
6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate has a molecular weight of 400.52 g/mol, XLogP of 4.27, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]hexyl nitrate is sourced from PubChem (CID 24800127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).