N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine

C50H102N8 — CID 20574174

IUPACN'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine
SMILESCC1(C)CC(N(C2CC(C)(C)NC(C)(C)C2)C(CCCCCNCCNCCCCCCN)(C2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C50H102N8/c1-42(2)30-38(31-43(3,4)54-42)50(39-32-44(5,6)55-45(7,8)33-39,24-20-19-23-27-53-29-28-52-26-22-18-17-21-25-51)58(40-34-46(9,10)56-47(11,12)35-40)41-36-48(13,14)57-49(15,16)37-41/h38-41,52-57H,17-37,51H2,1-16H3
InChIKeyJMEQTZGHICQQAD-UHFFFAOYSA-N
MW815.42 g/mol
LogP9.02
Rot. Bonds20

About N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine

N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine (PubChem CID 20574174) has the molecular formula C50H102N8 and a molecular weight of 815.42 g/mol. Its IUPAC name is N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine
PubChem CID20574174
Molecular FormulaC50H102N8
Molecular Weight815.42 g/mol
Exact Mass814.82
IUPAC NameN'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine
SMILESCC1(C)CC(N(C2CC(C)(C)NC(C)(C)C2)C(CCCCCNCCNCCCCCCN)(C2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C50H102N8/c1-42(2)30-38(31-43(3,4)54-42)50(39-32-44(5,6)55-45(7,8)33-39,24-20-19-23-27-53-29-28-52-26-22-18-17-21-25-51)58(40-34-46(9,10)56-47(11,12)35-40)41-36-48(13,14)57-49(15,16)37-41/h38-41,52-57H,17-37,51H2,1-16H3
InChIKeyJMEQTZGHICQQAD-UHFFFAOYSA-N
XLogP9.02
TPSA101.44 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.42
LogP ≤ 59.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine?
The IUPAC name of N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine (CID 20574174) is N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine.
What is the SMILES notation for N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine?
The canonical SMILES for N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine is CC1(C)CC(N(C2CC(C)(C)NC(C)(C)C2)C(CCCCCNCCNCCCCCCN)(C2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1.
What is the InChIKey of N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine?
The InChIKey is JMEQTZGHICQQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H102N8/c1-42(2)30-38(31-43(3,4)54-42)50(39-32-44(5,6)55-45(7,8)33-39,24-20-19-23-27-53-29-28-52-26-22-18-17-21-25-51)58(40-34-46(9,10)56-47(11,12)35-40)41-36-48(13,14)57-49(15,16)37-41/h38-41,52-57H,17-37,51H2,1-16H3.
What are the key properties of N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine?
N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine has a molecular weight of 815.42 g/mol, XLogP of 9.02, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(6-aminohexylamino)ethyl]-N,N,1,1-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)hexane-1,6-diamine is sourced from PubChem (CID 20574174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).