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

C20H46Cl5N5 — CID 52945416

IUPACN-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride
SMILESCCNC/C=C\CNC/C=C\CNCCCCNC/C=C\CNCC.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H41N5.5ClH/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;;;;;/h5-9,11,21-25H,3-4,10,12-20H2,1-2H3;5*1H/b7-5-,8-6-,11-9-;;;;;
InChIKeyCKEJDQCRXTUXBO-YAWOLEMHSA-N
MW533.89 g/mol
LogP3.53
Rot. Bonds19

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

N-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride (PubChem CID 52945416) has the molecular formula C20H46Cl5N5 and a molecular weight of 533.89 g/mol. Its IUPAC name is N-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride.

Molecular Properties

Compound NameN-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride
PubChem CID52945416
Molecular FormulaC20H46Cl5N5
Molecular Weight533.89 g/mol
Exact Mass531.22
IUPAC NameN-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride
SMILESCCNC/C=C\CNC/C=C\CNCCCCNC/C=C\CNCC.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H41N5.5ClH/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;;;;;/h5-9,11,21-25H,3-4,10,12-20H2,1-2H3;5*1H/b7-5-,8-6-,11-9-;;;;;
InChIKeyCKEJDQCRXTUXBO-YAWOLEMHSA-N
XLogP3.53
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.89
LogP ≤ 53.53
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-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride?
The IUPAC name of N-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride (CID 52945416) is N-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride.
What is the SMILES notation for N-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride?
The canonical SMILES for N-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride is CCNC/C=C\CNC/C=C\CNCCCCNC/C=C\CNCC.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of N-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride?
The InChIKey is CKEJDQCRXTUXBO-YAWOLEMHSA-N. The full InChI is InChI=1S/C20H41N5.5ClH/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;;;;;/h5-9,11,21-25H,3-4,10,12-20H2,1-2H3;5*1H/b7-5-,8-6-,11-9-;;;;;.
What are the key properties of N-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride?
N-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride has a molecular weight of 533.89 g/mol, XLogP of 3.53, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-(ethylamino)but-2-enyl]-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]butane-1,4-diamine;pentahydrochloride is sourced from PubChem (CID 52945416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).