N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine

C31H46N4 — CID 59548026

IUPACN'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCCCNCCCNCCCCC1=CC2=CC=CC3=CC=C4C=CC=C1C4C32
InChIInChI=1S/C31H46N4/c1-2-32-18-7-19-34-22-9-23-35-21-8-20-33-17-4-3-10-27-24-28-13-5-11-25-15-16-26-12-6-14-29(27)31(26)30(25)28/h5-6,11-16,24,30-35H,2-4,7-10,17-23H2,1H3
InChIKeyUJQFYFBUHPEFJC-UHFFFAOYSA-N
MW474.74 g/mol
LogP4.74
Rot. Bonds18

About N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine

N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine (PubChem CID 59548026) has the molecular formula C31H46N4 and a molecular weight of 474.74 g/mol. Its IUPAC name is N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine
PubChem CID59548026
Molecular FormulaC31H46N4
Molecular Weight474.74 g/mol
Exact Mass474.37
IUPAC NameN'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCCCNCCCNCCCCC1=CC2=CC=CC3=CC=C4C=CC=C1C4C32
InChIInChI=1S/C31H46N4/c1-2-32-18-7-19-34-22-9-23-35-21-8-20-33-17-4-3-10-27-24-28-13-5-11-25-15-16-26-12-6-14-29(27)31(26)30(25)28/h5-6,11-16,24,30-35H,2-4,7-10,17-23H2,1H3
InChIKeyUJQFYFBUHPEFJC-UHFFFAOYSA-N
XLogP4.74
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.74
LogP ≤ 54.74
H-Bond Donors ≤ 54
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'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine (CID 59548026) is N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine is CCNCCCNCCCNCCCNCCCCC1=CC2=CC=CC3=CC=C4C=CC=C1C4C32.
What is the InChIKey of N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine?
The InChIKey is UJQFYFBUHPEFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4/c1-2-32-18-7-19-34-22-9-23-35-21-8-20-33-17-4-3-10-27-24-28-13-5-11-25-15-16-26-12-6-14-29(27)31(26)30(25)28/h5-6,11-16,24,30-35H,2-4,7-10,17-23H2,1H3.
What are the key properties of N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine?
N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine has a molecular weight of 474.74 g/mol, XLogP of 4.74, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 59548026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).