2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine

C82H168N2 — CID 170153777

IUPAC2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine
SMILESCC(CCC(CC(CN)(CCCCCCC(CN)(CC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)CC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)CC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C82H168N2/c1-61(47-73(9,10)11)37-41-69(65(5)51-77(21,22)23)55-81(59-83,56-70(66(6)52-78(24,25)26)42-38-62(2)48-74(12,13)14)45-35-33-34-36-46-82(60-84,57-71(67(7)53-79(27,28)29)43-39-63(3)49-75(15,16)17)58-72(68(8)54-80(30,31)32)44-40-64(4)50-76(18,19)20/h61-72H,33-60,83-84H2,1-32H3
InChIKeyUJETXOBATZZUOS-UHFFFAOYSA-N
MW1182.26 g/mol
LogP26.94
Rot. Bonds41

About 2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine

2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine (PubChem CID 170153777) has the molecular formula C82H168N2 and a molecular weight of 1182.26 g/mol. Its IUPAC name is 2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine.

Molecular Properties

Compound Name2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine
PubChem CID170153777
Molecular FormulaC82H168N2
Molecular Weight1182.26 g/mol
Exact Mass1181.32
IUPAC Name2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine
SMILESCC(CCC(CC(CN)(CCCCCCC(CN)(CC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)CC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)CC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C82H168N2/c1-61(47-73(9,10)11)37-41-69(65(5)51-77(21,22)23)55-81(59-83,56-70(66(6)52-78(24,25)26)42-38-62(2)48-74(12,13)14)45-35-33-34-36-46-82(60-84,57-71(67(7)53-79(27,28)29)43-39-63(3)49-75(15,16)17)58-72(68(8)54-80(30,31)32)44-40-64(4)50-76(18,19)20/h61-72H,33-60,83-84H2,1-32H3
InChIKeyUJETXOBATZZUOS-UHFFFAOYSA-N
XLogP26.94
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.26
LogP ≤ 526.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine with MolForge

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Related Compounds

2,2,4,8,10,10-hexamethylundecane
CID 54023173
bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+)
CID 88793743
2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline
CID 4246683
2,2,4-trimethylundecane
CID 57127021
2,2,4-trimethyltetradecane
CID 19913540
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate
CID 167430844
6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine
CID 91203212
(4R)-2,2,4,8-tetramethylnonane
CID 140612986
3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propyl-diphenyl-propan-2-ylsilane
CID 165167392
2-(aminomethyl)-2-tetradecylpropane-1,3-diol
CID 139977748
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate
CID 167430842

Frequently Asked Questions

What is the IUPAC name of 2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine?
The IUPAC name of 2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine (CID 170153777) is 2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine.
What is the SMILES notation for 2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine?
The canonical SMILES for 2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine is CC(CCC(CC(CN)(CCCCCCC(CN)(CC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)CC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)CC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)C(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine?
The InChIKey is UJETXOBATZZUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H168N2/c1-61(47-73(9,10)11)37-41-69(65(5)51-77(21,22)23)55-81(59-83,56-70(66(6)52-78(24,25)26)42-38-62(2)48-74(12,13)14)45-35-33-34-36-46-82(60-84,57-71(67(7)53-79(27,28)29)43-39-63(3)49-75(15,16)17)58-72(68(8)54-80(30,31)32)44-40-64(4)50-76(18,19)20/h61-72H,33-60,83-84H2,1-32H3.
What are the key properties of 2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine?
2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine has a molecular weight of 1182.26 g/mol, XLogP of 26.94, 41 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine is sourced from PubChem (CID 170153777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).