N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid

C26H43ClN3O4P — CID 54603282

IUPACN-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid
SMILESCC(C)CCN(CCCNc1c2c(nc3cccc(Cl)c13)CCCC2)CCC(C)C.O=P(O)(O)O
InChIInChI=1S/C26H40ClN3.H3O4P/c1-19(2)13-17-30(18-14-20(3)4)16-8-15-28-26-21-9-5-6-11-23(21)29-24-12-7-10-22(27)25(24)26;1-5(2,3)4/h7,10,12,19-20H,5-6,8-9,11,13-18H2,1-4H3,(H,28,29);(H3,1,2,3,4)
InChIKeyYLKJDPOKTHSGNY-UHFFFAOYSA-N
MW528.07 g/mol
LogP6.03
Rot. Bonds11

About N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid

N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid (PubChem CID 54603282) has the molecular formula C26H43ClN3O4P and a molecular weight of 528.07 g/mol. Its IUPAC name is N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid.

Molecular Properties

Compound NameN-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid
PubChem CID54603282
Molecular FormulaC26H43ClN3O4P
Molecular Weight528.07 g/mol
Exact Mass527.27
IUPAC NameN-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid
SMILESCC(C)CCN(CCCNc1c2c(nc3cccc(Cl)c13)CCCC2)CCC(C)C.O=P(O)(O)O
InChIInChI=1S/C26H40ClN3.H3O4P/c1-19(2)13-17-30(18-14-20(3)4)16-8-15-28-26-21-9-5-6-11-23(21)29-24-12-7-10-22(27)25(24)26;1-5(2,3)4/h7,10,12,19-20H,5-6,8-9,11,13-18H2,1-4H3,(H,28,29);(H3,1,2,3,4)
InChIKeyYLKJDPOKTHSGNY-UHFFFAOYSA-N
XLogP6.03
TPSA105.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid?
The IUPAC name of N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid (CID 54603282) is N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid.
What is the SMILES notation for N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid?
The canonical SMILES for N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid is CC(C)CCN(CCCNc1c2c(nc3cccc(Cl)c13)CCCC2)CCC(C)C.O=P(O)(O)O.
What is the InChIKey of N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid?
The InChIKey is YLKJDPOKTHSGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40ClN3.H3O4P/c1-19(2)13-17-30(18-14-20(3)4)16-8-15-28-26-21-9-5-6-11-23(21)29-24-12-7-10-22(27)25(24)26;1-5(2,3)4/h7,10,12,19-20H,5-6,8-9,11,13-18H2,1-4H3,(H,28,29);(H3,1,2,3,4).
What are the key properties of N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid?
N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid has a molecular weight of 528.07 g/mol, XLogP of 6.03, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-1,2,3,4-tetrahydroacridin-9-yl)-N',N'-bis(3-methylbutyl)propane-1,3-diamine;phosphoric acid is sourced from PubChem (CID 54603282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).