6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine

C76H158N4O — CID 173349430

IUPAC6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine
SMILESCCCCCCCCN(CCCCCCCC)C(CCCCCOCCCCCC(N(CCCCCCCC)CCCCCCCC)N(CCCCCCCC)CCCCCCCC)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C76H158N4O/c1-9-17-25-33-41-53-65-77(66-54-42-34-26-18-10-2)75(78(67-55-43-35-27-19-11-3)68-56-44-36-28-20-12-4)63-51-49-61-73-81-74-62-50-52-64-76(79(69-57-45-37-29-21-13-5)70-58-46-38-30-22-14-6)80(71-59-47-39-31-23-15-7)72-60-48-40-32-24-16-8/h75-76H,9-74H2,1-8H3
InChIKeyXJAKJGQTLGVVSQ-UHFFFAOYSA-N
MW1144.13 g/mol
LogP24.87
Rot. Bonds72

About 6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine

6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine (PubChem CID 173349430) has the molecular formula C76H158N4O and a molecular weight of 1144.13 g/mol. Its IUPAC name is 6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine.

Molecular Properties

Compound Name6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine
PubChem CID173349430
Molecular FormulaC76H158N4O
Molecular Weight1144.13 g/mol
Exact Mass1143.24
IUPAC Name6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine
SMILESCCCCCCCCN(CCCCCCCC)C(CCCCCOCCCCCC(N(CCCCCCCC)CCCCCCCC)N(CCCCCCCC)CCCCCCCC)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C76H158N4O/c1-9-17-25-33-41-53-65-77(66-54-42-34-26-18-10-2)75(78(67-55-43-35-27-19-11-3)68-56-44-36-28-20-12-4)63-51-49-61-73-81-74-62-50-52-64-76(79(69-57-45-37-29-21-13-5)70-58-46-38-30-22-14-6)80(71-59-47-39-31-23-15-7)72-60-48-40-32-24-16-8/h75-76H,9-74H2,1-8H3
InChIKeyXJAKJGQTLGVVSQ-UHFFFAOYSA-N
XLogP24.87
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds72
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.13
LogP ≤ 524.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine with MolForge

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Related Compounds

1-N,1-N,1-N',1-N'-tetrakis-decyldecane-1,1-diamine
CID 152588936
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
15-propyl-1-(15-propylhentriacontoxy)hentriacontane
CID 57489427
12-(7-hydroxydodecoxy)dodecan-6-ol
CID 90689628
9-fluoro-1-(9-fluoropentacosoxy)pentacosane
CID 175553006

Frequently Asked Questions

What is the IUPAC name of 6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine?
The IUPAC name of 6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine (CID 173349430) is 6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine.
What is the SMILES notation for 6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine?
The canonical SMILES for 6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine is CCCCCCCCN(CCCCCCCC)C(CCCCCOCCCCCC(N(CCCCCCCC)CCCCCCCC)N(CCCCCCCC)CCCCCCCC)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine?
The InChIKey is XJAKJGQTLGVVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H158N4O/c1-9-17-25-33-41-53-65-77(66-54-42-34-26-18-10-2)75(78(67-55-43-35-27-19-11-3)68-56-44-36-28-20-12-4)63-51-49-61-73-81-74-62-50-52-64-76(79(69-57-45-37-29-21-13-5)70-58-46-38-30-22-14-6)80(71-59-47-39-31-23-15-7)72-60-48-40-32-24-16-8/h75-76H,9-74H2,1-8H3.
What are the key properties of 6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine?
6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine has a molecular weight of 1144.13 g/mol, XLogP of 24.87, 72 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6,6-bis(dioctylamino)hexoxy]-1-N,1-N,1-N',1-N'-tetraoctylhexane-1,1-diamine is sourced from PubChem (CID 173349430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).