(Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride

C16H33ClN4 — CID 45263477

IUPAC(Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride
SMILESCCNC/C=C\CNC/C=C\CNC/C=C\CNCC.Cl
InChIInChI=1S/C16H32N4.ClH/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2;/h5-10,17-20H,3-4,11-16H2,1-2H3;1H/b7-5-,8-6-,10-9-;
InChIKeyAQJFPVVPYLIMMJ-JTWPGVSUSA-N
MW316.92 g/mol
LogP1.48
Rot. Bonds14

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

(Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride (PubChem CID 45263477) has the molecular formula C16H33ClN4 and a molecular weight of 316.92 g/mol. Its IUPAC name is (Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride
PubChem CID45263477
Molecular FormulaC16H33ClN4
Molecular Weight316.92 g/mol
Exact Mass316.24
IUPAC Name(Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride
SMILESCCNC/C=C\CNC/C=C\CNC/C=C\CNCC.Cl
InChIInChI=1S/C16H32N4.ClH/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2;/h5-10,17-20H,3-4,11-16H2,1-2H3;1H/b7-5-,8-6-,10-9-;
InChIKeyAQJFPVVPYLIMMJ-JTWPGVSUSA-N
XLogP1.48
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.92
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride?
The IUPAC name of (Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride (CID 45263477) is (Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride.
What is the SMILES notation for (Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride?
The canonical SMILES for (Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride is CCNC/C=C\CNC/C=C\CNC/C=C\CNCC.Cl.
What is the InChIKey of (Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride?
The InChIKey is AQJFPVVPYLIMMJ-JTWPGVSUSA-N. The full InChI is InChI=1S/C16H32N4.ClH/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2;/h5-10,17-20H,3-4,11-16H2,1-2H3;1H/b7-5-,8-6-,10-9-;.
What are the key properties of (Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride?
(Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride has a molecular weight of 316.92 g/mol, XLogP of 1.48, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethyl-N'-[(Z)-4-[[(Z)-4-(ethylamino)but-2-enyl]amino]but-2-enyl]but-2-ene-1,4-diamine;hydrochloride is sourced from PubChem (CID 45263477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).