N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride

C55H108Cl4N4O2 — CID 131728761

IUPACN'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride
SMILESCCCCCCCCC=CCCCCCCCCOc1ccc(CNCCCCNCCCCNCCCCN)cc1OCCCCCCCCC=CCCCCCCCC.Cl.Cl.Cl.Cl
InChIInChI=1S/C55H104N4O2.4ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-49-60-54-42-41-53(52-59-48-38-37-47-58-46-36-35-45-57-44-34-33-43-56)51-55(54)61-50-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h17-20,41-42,51,57-59H,3-16,21-40,43-50,52,56H2,1-2H3;4*1H
InChIKeyRTGAUTFYKHHMED-UHFFFAOYSA-N
MW999.31 g/mol
LogP16.77
Rot. Bonds50

About N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride

N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride (PubChem CID 131728761) has the molecular formula C55H108Cl4N4O2 and a molecular weight of 999.31 g/mol. Its IUPAC name is N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride
PubChem CID131728761
Molecular FormulaC55H108Cl4N4O2
Molecular Weight999.31 g/mol
Exact Mass996.72
IUPAC NameN'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride
SMILESCCCCCCCCC=CCCCCCCCCOc1ccc(CNCCCCNCCCCNCCCCN)cc1OCCCCCCCCC=CCCCCCCCC.Cl.Cl.Cl.Cl
InChIInChI=1S/C55H104N4O2.4ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-49-60-54-42-41-53(52-59-48-38-37-47-58-46-36-35-45-57-44-34-33-43-56)51-55(54)61-50-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h17-20,41-42,51,57-59H,3-16,21-40,43-50,52,56H2,1-2H3;4*1H
InChIKeyRTGAUTFYKHHMED-UHFFFAOYSA-N
XLogP16.77
TPSA80.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.31
LogP ≤ 516.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride with MolForge

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Related Compounds

N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride
CID 131728758
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea
CID 54205535
3-(3,4-didecoxyphenyl)propan-1-amine
CID 170867431
N'-octadeca-9,12-dienyloctadecane-1,18-diamine
CID 91564749
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331216
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
2-[(3-ethoxy-4-pentoxyphenyl)methylamino]ethanol
CID 92921241
3-methoxy-N-[(3-methoxy-4-pentoxyphenyl)methyl]propan-1-amine
CID 54849470

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride?
The IUPAC name of N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride (CID 131728761) is N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride.
What is the SMILES notation for N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride?
The canonical SMILES for N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride is CCCCCCCCC=CCCCCCCCCOc1ccc(CNCCCCNCCCCNCCCCN)cc1OCCCCCCCCC=CCCCCCCCC.Cl.Cl.Cl.Cl.
What is the InChIKey of N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride?
The InChIKey is RTGAUTFYKHHMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H104N4O2.4ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-49-60-54-42-41-53(52-59-48-38-37-47-58-46-36-35-45-57-44-34-33-43-56)51-55(54)61-50-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h17-20,41-42,51,57-59H,3-16,21-40,43-50,52,56H2,1-2H3;4*1H.
What are the key properties of N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride?
N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride has a molecular weight of 999.31 g/mol, XLogP of 16.77, 50 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride is sourced from PubChem (CID 131728761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).