N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine

C52H108N2O5 — CID 171607256

IUPACN-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine
SMILESCCCCCCCCC(CCCCCC)COCCCCCCN(CCCCCCOCC(CCCCCC)CCCCCCCC)CCOCCOCCOCCN
InChIInChI=1S/C52H108N2O5/c1-5-9-13-17-19-27-35-51(33-25-15-11-7-3)49-58-41-31-23-21-29-38-54(40-44-56-46-48-57-47-45-55-43-37-53)39-30-22-24-32-42-59-50-52(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h51-52H,5-50,53H2,1-4H3
InChIKeyVVJVTQKFJDJBFA-UHFFFAOYSA-N
MW841.44 g/mol
LogP14.13
Rot. Bonds53

About N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine

N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine (PubChem CID 171607256) has the molecular formula C52H108N2O5 and a molecular weight of 841.44 g/mol. Its IUPAC name is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine.

Molecular Properties

Compound NameN-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine
PubChem CID171607256
Molecular FormulaC52H108N2O5
Molecular Weight841.44 g/mol
Exact Mass840.83
IUPAC NameN-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine
SMILESCCCCCCCCC(CCCCCC)COCCCCCCN(CCCCCCOCC(CCCCCC)CCCCCCCC)CCOCCOCCOCCN
InChIInChI=1S/C52H108N2O5/c1-5-9-13-17-19-27-35-51(33-25-15-11-7-3)49-58-41-31-23-21-29-38-54(40-44-56-46-48-57-47-45-55-43-37-53)39-30-22-24-32-42-59-50-52(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h51-52H,5-50,53H2,1-4H3
InChIKeyVVJVTQKFJDJBFA-UHFFFAOYSA-N
XLogP14.13
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds53
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.44
LogP ≤ 514.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-dodecylhexadecoxy)ethanamine
CID 139605053
2-(2-hexyldecoxy)ethanamine
CID 139605050
2-(2-tetradecyloctadecoxy)ethanamine
CID 139605045
4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 168891963
4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate
CID 168892108
N,N-bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]butan-1-amine
CID 134252027
6-(heptoxymethyl)tridecane
CID 87840359
7-(nonoxymethyl)pentadecane
CID 86224814
9-(tetradecoxymethyl)nonadecane
CID 142746550
5-(2-heptylnonoxy)-N,N-dimethylpentan-1-amine
CID 170054282
4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate
CID 166805439
12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate
CID 170760608

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine?
The IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine (CID 171607256) is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine.
What is the SMILES notation for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine?
The canonical SMILES for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine is CCCCCCCCC(CCCCCC)COCCCCCCN(CCCCCCOCC(CCCCCC)CCCCCCCC)CCOCCOCCOCCN.
What is the InChIKey of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine?
The InChIKey is VVJVTQKFJDJBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H108N2O5/c1-5-9-13-17-19-27-35-51(33-25-15-11-7-3)49-58-41-31-23-21-29-38-54(40-44-56-46-48-57-47-45-55-43-37-53)39-30-22-24-32-42-59-50-52(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h51-52H,5-50,53H2,1-4H3.
What are the key properties of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine?
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine has a molecular weight of 841.44 g/mol, XLogP of 14.13, 53 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-(2-hexyldecoxy)-N-[6-(2-hexyldecoxy)hexyl]hexan-1-amine is sourced from PubChem (CID 171607256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).