(E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine

C22H46N6 — CID 66779344

IUPAC(E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine
SMILESCCC(NC/C=C/CCCN)N1CCN(C(CC)NC/C=C/CCCN)CC1
InChIInChI=1S/C22H46N6/c1-3-21(25-15-11-7-5-9-13-23)27-17-19-28(20-18-27)22(4-2)26-16-12-8-6-10-14-24/h7-8,11-12,21-22,25-26H,3-6,9-10,13-20,23-24H2,1-2H3/b11-7+,12-8+
InChIKeyLJRBGEBYAGLXEI-MKICQXMISA-N
MW394.65 g/mol
LogP1.85
Rot. Bonds16

About (E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine

(E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine (PubChem CID 66779344) has the molecular formula C22H46N6 and a molecular weight of 394.65 g/mol. Its IUPAC name is (E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine.

Molecular Properties

Compound Name(E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine
PubChem CID66779344
Molecular FormulaC22H46N6
Molecular Weight394.65 g/mol
Exact Mass394.38
IUPAC Name(E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine
SMILESCCC(NC/C=C/CCCN)N1CCN(C(CC)NC/C=C/CCCN)CC1
InChIInChI=1S/C22H46N6/c1-3-21(25-15-11-7-5-9-13-23)27-17-19-28(20-18-27)22(4-2)26-16-12-8-6-10-14-24/h7-8,11-12,21-22,25-26H,3-6,9-10,13-20,23-24H2,1-2H3/b11-7+,12-8+
InChIKeyLJRBGEBYAGLXEI-MKICQXMISA-N
XLogP1.85
TPSA82.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine?
The IUPAC name of (E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine (CID 66779344) is (E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine.
What is the SMILES notation for (E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine?
The canonical SMILES for (E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine is CCC(NC/C=C/CCCN)N1CCN(C(CC)NC/C=C/CCCN)CC1.
What is the InChIKey of (E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine?
The InChIKey is LJRBGEBYAGLXEI-MKICQXMISA-N. The full InChI is InChI=1S/C22H46N6/c1-3-21(25-15-11-7-5-9-13-23)27-17-19-28(20-18-27)22(4-2)26-16-12-8-6-10-14-24/h7-8,11-12,21-22,25-26H,3-6,9-10,13-20,23-24H2,1-2H3/b11-7+,12-8+.
What are the key properties of (E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine?
(E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine has a molecular weight of 394.65 g/mol, XLogP of 1.85, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[4-[1-[[(E)-6-aminohex-2-enyl]amino]propyl]piperazin-1-yl]propyl]hex-2-ene-1,6-diamine is sourced from PubChem (CID 66779344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).