N-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine

C24H36N4 — CID 71171068

IUPACN-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCC1=NC2C3CCCC=C3C=NC2C2=CC=CCC21
InChIInChI=1S/C24H36N4/c1-3-28(4-2)15-9-14-25-17-22-20-12-7-8-13-21(20)23-24(27-22)19-11-6-5-10-18(19)16-26-23/h7-8,10,13,16,19-20,23-25H,3-6,9,11-12,14-15,17H2,1-2H3
InChIKeySJWXYNGPMYPYAC-UHFFFAOYSA-N
MW380.58 g/mol
LogP3.81
Rot. Bonds8

About N-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine

N-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine (PubChem CID 71171068) has the molecular formula C24H36N4 and a molecular weight of 380.58 g/mol. Its IUPAC name is N-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine
PubChem CID71171068
Molecular FormulaC24H36N4
Molecular Weight380.58 g/mol
Exact Mass380.29
IUPAC NameN-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCC1=NC2C3CCCC=C3C=NC2C2=CC=CCC21
InChIInChI=1S/C24H36N4/c1-3-28(4-2)15-9-14-25-17-22-20-12-7-8-13-21(20)23-24(27-22)19-11-6-5-10-18(19)16-26-23/h7-8,10,13,16,19-20,23-25H,3-6,9,11-12,14-15,17H2,1-2H3
InChIKeySJWXYNGPMYPYAC-UHFFFAOYSA-N
XLogP3.81
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
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-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine (CID 71171068) is N-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCC1=NC2C3CCCC=C3C=NC2C2=CC=CCC21.
What is the InChIKey of N-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine?
The InChIKey is SJWXYNGPMYPYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4/c1-3-28(4-2)15-9-14-25-17-22-20-12-7-8-13-21(20)23-24(27-22)19-11-6-5-10-18(19)16-26-23/h7-8,10,13,16,19-20,23-25H,3-6,9,11-12,14-15,17H2,1-2H3.
What are the key properties of N-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine?
N-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine has a molecular weight of 380.58 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4b,8,9,10,10a,10b,12a-octahydroisoquinolino[4,3-c]isoquinolin-12-ylmethyl)-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 71171068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).