4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine

C33H70N2O2 — CID 87228577

IUPAC4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine
SMILESCCCCCCCCCCOCC(COCCCCCCCCCC)(CC(C)N(C)C)C(CC)N(C)C
InChIInChI=1S/C33H70N2O2/c1-9-12-14-16-18-20-22-24-26-36-29-33(28-31(4)34(5)6,32(11-3)35(7)8)30-37-27-25-23-21-19-17-15-13-10-2/h31-32H,9-30H2,1-8H3
InChIKeyPBLQRROZTMJZTQ-UHFFFAOYSA-N
MW526.94 g/mol
LogP8.97
Rot. Bonds28

About 4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine

4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine (PubChem CID 87228577) has the molecular formula C33H70N2O2 and a molecular weight of 526.94 g/mol. Its IUPAC name is 4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine.

Molecular Properties

Compound Name4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine
PubChem CID87228577
Molecular FormulaC33H70N2O2
Molecular Weight526.94 g/mol
Exact Mass526.54
IUPAC Name4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine
SMILESCCCCCCCCCCOCC(COCCCCCCCCCC)(CC(C)N(C)C)C(CC)N(C)C
InChIInChI=1S/C33H70N2O2/c1-9-12-14-16-18-20-22-24-26-36-29-33(28-31(4)34(5)6,32(11-3)35(7)8)30-37-27-25-23-21-19-17-15-13-10-2/h31-32H,9-30H2,1-8H3
InChIKeyPBLQRROZTMJZTQ-UHFFFAOYSA-N
XLogP8.97
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.94
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N,N',N'-Tetramethyl-3,3-bis(octyloxymethyl)-1,5-pentanediamine
CID 44474341
3,3-Bis(decyloxymethyl)-N,N,N',N'-tetramethyl-1,5-pentanediamine
CID 44474342
3,3-Bis(dodecyloxymethyl)-N,N,N',N'-tetramethyl-1,5-pentanediamine
CID 44474490
N,N,N',N'-Tetramethyl-3,3-bis(tetradecyloxymethyl)-1,5-pentanediamine
CID 44474491
[3,3-Bis(decoxymethyl)-5-(trimethylazaniumyl)pentyl]-trimethylazanium;diiodide
CID 44474492
[3,3-Bis(decoxymethyl)-5-(trimethylazaniumyl)pentyl]-trimethylazanium
CID 44474493
[3,3-Bis(tetradecoxymethyl)-5-(trimethylazaniumyl)pentyl]-trimethylazanium;diiodide
CID 44474494
[3,3-Bis(tetradecoxymethyl)-5-(trimethylazaniumyl)pentyl]-trimethylazanium
CID 44474495
[3,3-Bis(octoxymethyl)-5-(trimethylazaniumyl)pentyl]-trimethylazanium;diiodide
CID 44474651
[3,3-Bis(octoxymethyl)-5-(trimethylazaniumyl)pentyl]-trimethylazanium
CID 44474652
[3,3-Bis(dodecoxymethyl)-5-(trimethylazaniumyl)pentyl]-trimethylazanium;diiodide
CID 44474653
[3,3-Bis(dodecoxymethyl)-5-(trimethylazaniumyl)pentyl]-trimethylazanium
CID 44474654

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine?
The IUPAC name of 4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine (CID 87228577) is 4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine.
What is the SMILES notation for 4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine?
The canonical SMILES for 4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine is CCCCCCCCCCOCC(COCCCCCCCCCC)(CC(C)N(C)C)C(CC)N(C)C.
What is the InChIKey of 4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine?
The InChIKey is PBLQRROZTMJZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H70N2O2/c1-9-12-14-16-18-20-22-24-26-36-29-33(28-31(4)34(5)6,32(11-3)35(7)8)30-37-27-25-23-21-19-17-15-13-10-2/h31-32H,9-30H2,1-8H3.
What are the key properties of 4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine?
4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine has a molecular weight of 526.94 g/mol, XLogP of 8.97, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(decoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine is sourced from PubChem (CID 87228577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).