N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride

C51H96Cl2N2O2 — CID 131728758

IUPACN'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride
SMILESCCCCCCCCC=CCCCCCCCCOc1ccc(CNCCCCCCCCN)cc1OCCCCCCCCC=CCCCCCCCC.Cl.Cl
InChIInChI=1S/C51H94N2O2.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-45-54-50-42-41-49(48-53-44-38-34-30-29-33-37-43-52)47-51(50)55-46-40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h17-20,41-42,47,53H,3-16,21-40,43-46,48,52H2,1-2H3;2*1H
InChIKeyAOIAXEMWMDBVPC-UHFFFAOYSA-N
MW840.25 g/mol
LogP16.75
Rot. Bonds44

About N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride

N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride (PubChem CID 131728758) has the molecular formula C51H96Cl2N2O2 and a molecular weight of 840.25 g/mol. Its IUPAC name is N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride
PubChem CID131728758
Molecular FormulaC51H96Cl2N2O2
Molecular Weight840.25 g/mol
Exact Mass838.68
IUPAC NameN'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride
SMILESCCCCCCCCC=CCCCCCCCCOc1ccc(CNCCCCCCCCN)cc1OCCCCCCCCC=CCCCCCCCC.Cl.Cl
InChIInChI=1S/C51H94N2O2.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-45-54-50-42-41-49(48-53-44-38-34-30-29-33-37-43-52)47-51(50)55-46-40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h17-20,41-42,47,53H,3-16,21-40,43-46,48,52H2,1-2H3;2*1H
InChIKeyAOIAXEMWMDBVPC-UHFFFAOYSA-N
XLogP16.75
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.25
LogP ≤ 516.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride with MolForge

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Related Compounds

N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride
CID 131728761
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-[[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
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
CID 17333184

Frequently Asked Questions

What is the IUPAC name of N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride?
The IUPAC name of N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride (CID 131728758) is N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride.
What is the SMILES notation for N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride?
The canonical SMILES for N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride is CCCCCCCCC=CCCCCCCCCOc1ccc(CNCCCCCCCCN)cc1OCCCCCCCCC=CCCCCCCCC.Cl.Cl.
What is the InChIKey of N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride?
The InChIKey is AOIAXEMWMDBVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H94N2O2.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-45-54-50-42-41-49(48-53-44-38-34-30-29-33-37-43-52)47-51(50)55-46-40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h17-20,41-42,47,53H,3-16,21-40,43-46,48,52H2,1-2H3;2*1H.
What are the key properties of N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride?
N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride has a molecular weight of 840.25 g/mol, XLogP of 16.75, 44 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride is sourced from PubChem (CID 131728758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).