6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate

C27H42N4O3 — CID 25179470

IUPAC6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate
SMILESO=[N+]([O-])OCCCCCCNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C27H42N4O3/c32-31(33)34-22-14-6-5-12-20-28-19-11-3-1-2-4-13-21-29-27-23-15-7-9-17-25(23)30-26-18-10-8-16-24(26)27/h7,9,15,17,28H,1-6,8,10-14,16,18-22H2,(H,29,30)
InChIKeyYLCSZNBZZQPVCZ-UHFFFAOYSA-N
MW470.66 g/mol
LogP6.22
Rot. Bonds18

About 6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate

6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate (PubChem CID 25179470) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is 6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate.

Molecular Properties

Compound Name6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate
PubChem CID25179470
Molecular FormulaC27H42N4O3
Molecular Weight470.66 g/mol
Exact Mass470.33
IUPAC Name6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate
SMILESO=[N+]([O-])OCCCCCCNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C27H42N4O3/c32-31(33)34-22-14-6-5-12-20-28-19-11-3-1-2-4-13-21-29-27-23-15-7-9-17-25(23)30-26-18-10-8-16-24(26)27/h7,9,15,17,28H,1-6,8,10-14,16,18-22H2,(H,29,30)
InChIKeyYLCSZNBZZQPVCZ-UHFFFAOYSA-N
XLogP6.22
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.22
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-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate?
The IUPAC name of 6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate (CID 25179470) is 6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate.
What is the SMILES notation for 6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate?
The canonical SMILES for 6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate is O=[N+]([O-])OCCCCCCNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate?
The InChIKey is YLCSZNBZZQPVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O3/c32-31(33)34-22-14-6-5-12-20-28-19-11-3-1-2-4-13-21-29-27-23-15-7-9-17-25(23)30-26-18-10-8-16-24(26)27/h7,9,15,17,28H,1-6,8,10-14,16,18-22H2,(H,29,30).
What are the key properties of 6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate?
6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate has a molecular weight of 470.66 g/mol, XLogP of 6.22, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]hexyl nitrate is sourced from PubChem (CID 25179470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).