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

C23H34N4O3 — CID 24800298

IUPAC6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate
SMILESO=[N+]([O-])OCCCCCCNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C23H34N4O3/c28-27(29)30-18-10-2-1-7-15-24-16-8-9-17-25-23-19-11-3-5-13-21(19)26-22-14-6-4-12-20(22)23/h3,5,11,13,24H,1-2,4,6-10,12,14-18H2,(H,25,26)
InChIKeyGWQSPHDARHMRIN-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.66
Rot. Bonds14

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

6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate (PubChem CID 24800298) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate.

Molecular Properties

Compound Name6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate
PubChem CID24800298
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate
SMILESO=[N+]([O-])OCCCCCCNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C23H34N4O3/c28-27(29)30-18-10-2-1-7-15-24-16-8-9-17-25-23-19-11-3-5-13-21(19)26-22-14-6-4-12-20(22)23/h3,5,11,13,24H,1-2,4,6-10,12,14-18H2,(H,25,26)
InChIKeyGWQSPHDARHMRIN-UHFFFAOYSA-N
XLogP4.66
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.66
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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate?
The IUPAC name of 6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate (CID 24800298) is 6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate.
What is the SMILES notation for 6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate?
The canonical SMILES for 6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate is O=[N+]([O-])OCCCCCCNCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate?
The InChIKey is GWQSPHDARHMRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c28-27(29)30-18-10-2-1-7-15-24-16-8-9-17-25-23-19-11-3-5-13-21(19)26-22-14-6-4-12-20(22)23/h3,5,11,13,24H,1-2,4,6-10,12,14-18H2,(H,25,26).
What are the key properties of 6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate?
6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate has a molecular weight of 414.55 g/mol, XLogP of 4.66, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylamino]hexyl nitrate is sourced from PubChem (CID 24800298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).