N',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid

C25H42N3O5P — CID 54601219

IUPACN',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid
SMILESCCCCN(CCCC)CCCNc1c2c(nc3ccc(OC)cc13)CCCC2.O=P(O)(O)O
InChIInChI=1S/C25H39N3O.H3O4P/c1-4-6-16-28(17-7-5-2)18-10-15-26-25-21-11-8-9-12-23(21)27-24-14-13-20(29-3)19-22(24)25;1-5(2,3)4/h13-14,19H,4-12,15-18H2,1-3H3,(H,26,27);(H3,1,2,3,4)
InChIKeyLCPMCWVPGOTUKR-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.90
Rot. Bonds12

About N',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid

N',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid (PubChem CID 54601219) has the molecular formula C25H42N3O5P and a molecular weight of 495.60 g/mol. Its IUPAC name is N',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid.

Molecular Properties

Compound NameN',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid
PubChem CID54601219
Molecular FormulaC25H42N3O5P
Molecular Weight495.60 g/mol
Exact Mass495.29
IUPAC NameN',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid
SMILESCCCCN(CCCC)CCCNc1c2c(nc3ccc(OC)cc13)CCCC2.O=P(O)(O)O
InChIInChI=1S/C25H39N3O.H3O4P/c1-4-6-16-28(17-7-5-2)18-10-15-26-25-21-11-8-9-12-23(21)27-24-14-13-20(29-3)19-22(24)25;1-5(2,3)4/h13-14,19H,4-12,15-18H2,1-3H3,(H,26,27);(H3,1,2,3,4)
InChIKeyLCPMCWVPGOTUKR-UHFFFAOYSA-N
XLogP4.90
TPSA115.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 54605075
4-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]-2,2-dimethylbutan-1-ol
CID 166382730
N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)hydroxylamine
CID 21192892
N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-7-methoxy-1,2,3,4-tetrahydroacridin-9-amine
CID 167913440
N-benzyl-7-methoxy-1,2,3,4-tetrahydroacridin-9-amine
CID 10710689
1-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)-2-N-methyl-2-N-phenylpropane-1,2-diamine
CID 167797981
2-methyl-N-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine
CID 63479722
N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid
CID 54603282
7-methoxy-1,2,3,4-tetrahydroacridine-9-carbohydrazide
CID 82452012
5-hydroxy-2-[2-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]naphthalene-1,4-dione
CID 118721628
N-octyl-1,2,3,4-tetrahydroacridin-9-amine
CID 10018304
6,7-dimethoxy-N-propyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 62203771

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid?
The IUPAC name of N',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid (CID 54601219) is N',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid.
What is the SMILES notation for N',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid?
The canonical SMILES for N',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid is CCCCN(CCCC)CCCNc1c2c(nc3ccc(OC)cc13)CCCC2.O=P(O)(O)O.
What is the InChIKey of N',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid?
The InChIKey is LCPMCWVPGOTUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O.H3O4P/c1-4-6-16-28(17-7-5-2)18-10-15-26-25-21-11-8-9-12-23(21)27-24-14-13-20(29-3)19-22(24)25;1-5(2,3)4/h13-14,19H,4-12,15-18H2,1-3H3,(H,26,27);(H3,1,2,3,4).
What are the key properties of N',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid?
N',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid has a molecular weight of 495.60 g/mol, XLogP of 4.90, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;phosphoric acid is sourced from PubChem (CID 54601219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).