N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine

C28H54N2S — CID 70395290

IUPACN',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCC(CNCCN(CC)CC)c1cccs1
InChIInChI=1S/C28H54N2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(28-22-20-25-31-28)26-29-23-24-30(5-2)6-3/h20,22,25,27,29H,4-19,21,23-24,26H2,1-3H3
InChIKeyOTPIEYLEPSLGGQ-UHFFFAOYSA-N
MW450.82 g/mol
LogP8.63
Rot. Bonds23

About N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine

N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine (PubChem CID 70395290) has the molecular formula C28H54N2S and a molecular weight of 450.82 g/mol. Its IUPAC name is N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine
PubChem CID70395290
Molecular FormulaC28H54N2S
Molecular Weight450.82 g/mol
Exact Mass450.40
IUPAC NameN',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCC(CNCCN(CC)CC)c1cccs1
InChIInChI=1S/C28H54N2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(28-22-20-25-31-28)26-29-23-24-30(5-2)6-3/h20,22,25,27,29H,4-19,21,23-24,26H2,1-3H3
InChIKeyOTPIEYLEPSLGGQ-UHFFFAOYSA-N
XLogP8.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.82
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tetradecan-7-ylthiophene
CID 137450901
2-heptadecan-5-ylthiophene
CID 19734009
3-thiophen-2-yloctanoic acid
CID 57187162
1-thiophen-2-ylundecan-1-amine
CID 63414388
1-thiophen-2-yloctan-1-amine
CID 22115201
2-(1-bromononyl)thiophene
CID 65427153
N',N'-diethyl-N-methyl-1-thiophen-2-ylpropane-1,3-diamine
CID 79086941
N-ethyl-1-thiophen-2-ylundecan-1-amine
CID 55186605
2-phenyl-N-propylnonan-1-amine
CID 65429485
3-[butyl(ethyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 82074207
N-(dithiophen-2-ylmethyl)octan-1-amine
CID 115567135
N,N',N'-triethyl-1-thiophen-2-ylpropane-1,3-diamine
CID 79087157

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine (CID 70395290) is N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine is CCCCCCCCCCCCCCCCC(CNCCN(CC)CC)c1cccs1.
What is the InChIKey of N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine?
The InChIKey is OTPIEYLEPSLGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(28-22-20-25-31-28)26-29-23-24-30(5-2)6-3/h20,22,25,27,29H,4-19,21,23-24,26H2,1-3H3.
What are the key properties of N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine?
N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine has a molecular weight of 450.82 g/mol, XLogP of 8.63, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(2-thiophen-2-yloctadecyl)ethane-1,2-diamine is sourced from PubChem (CID 70395290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).