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

C20H48Cl5N5 — CID 52941776

IUPACN-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride
SMILESCCNC/C=C\CNC/C=C\CNCCCCNCCCCNCC.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H43N5.5ClH/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;;;;;/h5,7,9,11,21-25H,3-4,6,8,10,12-20H2,1-2H3;5*1H/b7-5-,11-9-;;;;;
InChIKeyMUZRMQWPICEUSV-PLMGNEGPSA-N
MW535.90 g/mol
LogP3.76
Rot. Bonds20

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

N-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride (PubChem CID 52941776) has the molecular formula C20H48Cl5N5 and a molecular weight of 535.90 g/mol. Its IUPAC name is N-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride.

Molecular Properties

Compound NameN-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride
PubChem CID52941776
Molecular FormulaC20H48Cl5N5
Molecular Weight535.90 g/mol
Exact Mass533.24
IUPAC NameN-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride
SMILESCCNC/C=C\CNC/C=C\CNCCCCNCCCCNCC.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H43N5.5ClH/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;;;;;/h5,7,9,11,21-25H,3-4,6,8,10,12-20H2,1-2H3;5*1H/b7-5-,11-9-;;;;;
InChIKeyMUZRMQWPICEUSV-PLMGNEGPSA-N
XLogP3.76
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.90
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride?
The IUPAC name of N-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride (CID 52941776) is N-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride.
What is the SMILES notation for N-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride?
The canonical SMILES for N-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride is CCNC/C=C\CNC/C=C\CNCCCCNCCCCNCC.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of N-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride?
The InChIKey is MUZRMQWPICEUSV-PLMGNEGPSA-N. The full InChI is InChI=1S/C20H43N5.5ClH/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;;;;;/h5,7,9,11,21-25H,3-4,6,8,10,12-20H2,1-2H3;5*1H/b7-5-,11-9-;;;;;.
What are the key properties of N-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride?
N-ethyl-N'-[4-[[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride has a molecular weight of 535.90 g/mol, XLogP of 3.76, 20 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-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride is sourced from PubChem (CID 52941776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).