N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine

C34H72N2O6 — CID 152542530

IUPACN,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine
SMILESCOC(CCCCCCCCCCCCNCCNCCCCCCCCCCCCC(OC)(OC)OC)(OC)OC
InChIInChI=1S/C34H72N2O6/c1-37-33(38-2,39-3)27-23-19-15-11-7-9-13-17-21-25-29-35-31-32-36-30-26-22-18-14-10-8-12-16-20-24-28-34(40-4,41-5)42-6/h35-36H,7-32H2,1-6H3
InChIKeyYLVIEPOWAZMYOD-UHFFFAOYSA-N
MW604.96 g/mol
LogP7.93
Rot. Bonds35

About N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine

N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine (PubChem CID 152542530) has the molecular formula C34H72N2O6 and a molecular weight of 604.96 g/mol. Its IUPAC name is N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine
PubChem CID152542530
Molecular FormulaC34H72N2O6
Molecular Weight604.96 g/mol
Exact Mass604.54
IUPAC NameN,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine
SMILESCOC(CCCCCCCCCCCCNCCNCCCCCCCCCCCCC(OC)(OC)OC)(OC)OC
InChIInChI=1S/C34H72N2O6/c1-37-33(38-2,39-3)27-23-19-15-11-7-9-13-17-21-25-29-35-31-32-36-30-26-22-18-14-10-8-12-16-20-24-28-34(40-4,41-5)42-6/h35-36H,7-32H2,1-6H3
InChIKeyYLVIEPOWAZMYOD-UHFFFAOYSA-N
XLogP7.93
TPSA79.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.96
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-(7,7,7-trimethoxyheptyl)ethane-1,2-diamine
CID 162247771
1,1,1,9,9,9-hexamethoxynonane
CID 161375349
1,1,1,23,23,23-hexamethoxytricosane
CID 150492552
1,1,1,27,27,27-hexamethoxyheptacosane
CID 150189125
10,10,10-triethoxy-N-(10,10,10-triethoxydecyl)decan-1-amine
CID 150717186
1,1,1-trimethoxytridecane
CID 102481821
CID 53438226
CID 53438226
13-chloro-1,1,1-trimethoxytridecane
CID 150619368
4-(13,13,13-triethoxytridecylamino)butan-1-ol
CID 151260398
N,N'-bis[6-(2,2,2-trimethoxyethoxysilyl)hexyl]hexane-1,6-diamine
CID 172843842
1,1,1,21,21,21-hexamethoxy-11,11-dipropylhenicosane
CID 151648189
1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane
CID 151026166

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine (CID 152542530) is N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine is COC(CCCCCCCCCCCCNCCNCCCCCCCCCCCCC(OC)(OC)OC)(OC)OC.
What is the InChIKey of N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine?
The InChIKey is YLVIEPOWAZMYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H72N2O6/c1-37-33(38-2,39-3)27-23-19-15-11-7-9-13-17-21-25-29-35-31-32-36-30-26-22-18-14-10-8-12-16-20-24-28-34(40-4,41-5)42-6/h35-36H,7-32H2,1-6H3.
What are the key properties of N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine?
N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine has a molecular weight of 604.96 g/mol, XLogP of 7.93, 35 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(13,13,13-trimethoxytridecyl)ethane-1,2-diamine is sourced from PubChem (CID 152542530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).