N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride

C20H50Cl5N5 — CID 52944190

IUPACN-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride
SMILESCCNCCCCNC/C=C\CNCCCCNCCCCNCC.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H45N5.5ClH/c1-3-21-13-5-7-15-23-17-9-11-19-25-20-12-10-18-24-16-8-6-14-22-4-2;;;;;/h9,11,21-25H,3-8,10,12-20H2,1-2H3;5*1H/b11-9-;;;;;
InChIKeyKGDMTKRHEKEIPU-JMXGLKOLSA-N
MW537.92 g/mol
LogP3.98
Rot. Bonds21

About N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride

N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride (PubChem CID 52944190) has the molecular formula C20H50Cl5N5 and a molecular weight of 537.92 g/mol. Its IUPAC name is N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride.

Molecular Properties

Compound NameN-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride
PubChem CID52944190
Molecular FormulaC20H50Cl5N5
Molecular Weight537.92 g/mol
Exact Mass535.25
IUPAC NameN-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride
SMILESCCNCCCCNC/C=C\CNCCCCNCCCCNCC.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H45N5.5ClH/c1-3-21-13-5-7-15-23-17-9-11-19-25-20-12-10-18-24-16-8-6-14-22-4-2;;;;;/h9,11,21-25H,3-8,10,12-20H2,1-2H3;5*1H/b11-9-;;;;;
InChIKeyKGDMTKRHEKEIPU-JMXGLKOLSA-N
XLogP3.98
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.92
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[4-[4-[4-[[(E)-4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]but-2-enyl]amino]butylamino]butylamino]butyl]butane-1,4-diamine
CID 6476700
(E)-N-[3-(ethylamino)propyl]-N'-[3-(propylamino)propyl]but-2-ene-1,4-diamine;tetrahydrochloride
CID 19956382
N-ethyl-N'-[9-(ethylamino)nonyl]nonane-1,9-diamine
CID 58260221
N'-[(Z)-4-[[(Z)-4-[[(Z)-5-(ethylamino)pent-2-enyl]amino]but-2-enyl]amino]but-2-enyl]-N-methylpentane-1,5-diamine
CID 138564613
N-ethyl-N'-[4-[4-(ethylamino)butylamino]butyl]pentane-1,5-diamine;N-ethyl-N'-[4-[3-(ethylamino)propylamino]butyl]butane-1,4-diamine;N-ethyl-N'-[3-[3-(ethylamino)propylamino]propyl]butane-1,4-diamine
CID 159678925
N,N'-diethylpentane-1,5-diamine
CID 15013244
N,N'-bis[3-(ethylamino)propyl]pentane-1,5-diamine;tetrahydrobromide
CID 86261000
N-ethyl-N'-propylbutane-1,4-diamine
CID 54079202
N-ethyltetradecan-1-amine;hydrochloride
CID 174740266
N'-butyl-N-ethylnonane-1,9-diamine
CID 138750457
(Z)-N-ethyl-N'-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butyl]-2-[[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]methyl]but-2-ene-1,4-diamine
CID 10219068
N-ethyl-N'-hex-3-enylpentane-1,5-diamine
CID 123144490

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride?
The IUPAC name of N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride (CID 52944190) is N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride.
What is the SMILES notation for N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride?
The canonical SMILES for N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride is CCNCCCCNC/C=C\CNCCCCNCCCCNCC.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride?
The InChIKey is KGDMTKRHEKEIPU-JMXGLKOLSA-N. The full InChI is InChI=1S/C20H45N5.5ClH/c1-3-21-13-5-7-15-23-17-9-11-19-25-20-12-10-18-24-16-8-6-14-22-4-2;;;;;/h9,11,21-25H,3-8,10,12-20H2,1-2H3;5*1H/b11-9-;;;;;.
What are the key properties of N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride?
N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride has a molecular weight of 537.92 g/mol, XLogP of 3.98, 21 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride is sourced from PubChem (CID 52944190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).