N'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine

C33H38Cl2N4 — CID 10875415

IUPACN'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
SMILESClc1cc(Cl)c2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIInChI=1S/C33H38Cl2N4/c34-22-20-26(35)31-30(21-22)39-29-17-9-6-14-25(29)33(31)37-19-11-3-1-2-10-18-36-32-23-12-4-7-15-27(23)38-28-16-8-5-13-24(28)32/h4,7,12,15,20-21H,1-3,5-6,8-11,13-14,16-19H2,(H,36,38)(H,37,39)
InChIKeyYXYXCYQIHJLUHU-UHFFFAOYSA-N
MW561.60 g/mol
LogP9.32
Rot. Bonds10

About N'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine

N'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine (PubChem CID 10875415) has the molecular formula C33H38Cl2N4 and a molecular weight of 561.60 g/mol. Its IUPAC name is N'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine.

Molecular Properties

Compound NameN'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
PubChem CID10875415
Molecular FormulaC33H38Cl2N4
Molecular Weight561.60 g/mol
Exact Mass560.25
IUPAC NameN'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
SMILESClc1cc(Cl)c2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIInChI=1S/C33H38Cl2N4/c34-22-20-26(35)31-30(21-22)39-29-17-9-6-14-25(29)33(31)37-19-11-3-1-2-10-18-36-32-23-12-4-7-15-27(23)38-28-16-8-5-13-24(28)32/h4,7,12,15,20-21H,1-3,5-6,8-11,13-14,16-19H2,(H,36,38)(H,37,39)
InChIKeyYXYXCYQIHJLUHU-UHFFFAOYSA-N
XLogP9.32
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine?
The IUPAC name of N'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine (CID 10875415) is N'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine.
What is the SMILES notation for N'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine?
The canonical SMILES for N'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine is Clc1cc(Cl)c2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3.
What is the InChIKey of N'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine?
The InChIKey is YXYXCYQIHJLUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N4/c34-22-20-26(35)31-30(21-22)39-29-17-9-6-14-25(29)33(31)37-19-11-3-1-2-10-18-36-32-23-12-4-7-15-27(23)38-28-16-8-5-13-24(28)32/h4,7,12,15,20-21H,1-3,5-6,8-11,13-14,16-19H2,(H,36,38)(H,37,39).
What are the key properties of N'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine?
N'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine has a molecular weight of 561.60 g/mol, XLogP of 9.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine is sourced from PubChem (CID 10875415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).