N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine

C78H162N4O4 — CID 122684129

IUPACN'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine
SMILESCCCCCCCCCCCCCCCCOCC(CNCCCCNCCNCCNCC(COCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C78H162N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-59-69-83-75-77(85-71-61-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-81-64-58-57-63-79-65-66-80-67-68-82-74-78(86-72-62-56-52-48-44-40-36-32-28-24-20-16-12-8-4)76-84-70-60-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h77-82H,5-76H2,1-4H3
InChIKeyTVQDQPFIRZSGJK-UHFFFAOYSA-N
MW1220.18 g/mol
LogP22.85
Rot. Bonds81

About N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine

N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine (PubChem CID 122684129) has the molecular formula C78H162N4O4 and a molecular weight of 1220.18 g/mol. Its IUPAC name is N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine
PubChem CID122684129
Molecular FormulaC78H162N4O4
Molecular Weight1220.18 g/mol
Exact Mass1219.26
IUPAC NameN'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine
SMILESCCCCCCCCCCCCCCCCOCC(CNCCCCNCCNCCNCC(COCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C78H162N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-59-69-83-75-77(85-71-61-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-81-64-58-57-63-79-65-66-80-67-68-82-74-78(86-72-62-56-52-48-44-40-36-32-28-24-20-16-12-8-4)76-84-70-60-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h77-82H,5-76H2,1-4H3
InChIKeyTVQDQPFIRZSGJK-UHFFFAOYSA-N
XLogP22.85
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds81
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.18
LogP ≤ 522.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine with MolForge

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Related Compounds

N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride
CID 171357118
N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine
CID 158320310
2-hexoxy-3-methoxy-N-propylpropan-1-amine
CID 103227913
2,3-didodecoxy-N-methylpropan-1-amine
CID 170032981
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
2-(2-hexoxy-3-octoxypropoxy)-N-methyl-3-octoxypropan-1-amine;methane
CID 160767602
4-hexoxy-N-(2-methylpropyl)butan-1-amine
CID 62455139
N-(4-propan-2-yloxybutyl)decan-1-amine
CID 106007607
1-(2-dodecoxydecoxy)dodecane
CID 175347971
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
5-pentoxy-N-propylpentan-1-amine
CID 62451179

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine?
The IUPAC name of N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine (CID 122684129) is N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine?
The canonical SMILES for N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine is CCCCCCCCCCCCCCCCOCC(CNCCCCNCCNCCNCC(COCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC.
What is the InChIKey of N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine?
The InChIKey is TVQDQPFIRZSGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H162N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-59-69-83-75-77(85-71-61-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-81-64-58-57-63-79-65-66-80-67-68-82-74-78(86-72-62-56-52-48-44-40-36-32-28-24-20-16-12-8-4)76-84-70-60-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h77-82H,5-76H2,1-4H3.
What are the key properties of N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine?
N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine has a molecular weight of 1220.18 g/mol, XLogP of 22.85, 81 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine is sourced from PubChem (CID 122684129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).