N'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine

C26H53N5 — CID 6437097

IUPACN'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCCN1CCNCCNCCN
InChIInChI=1S/C26H53N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-30-23-25-31(26)24-22-29-21-20-28-19-18-27/h9-10,28-29H,2-8,11-25,27H2,1H3/b10-9+
InChIKeyNINKGRYZTNGWOE-MDZDMXLPSA-N
MW435.75 g/mol
LogP4.88
Rot. Bonds23

About N'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine

N'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine (PubChem CID 6437097) has the molecular formula C26H53N5 and a molecular weight of 435.75 g/mol. Its IUPAC name is N'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine
PubChem CID6437097
Molecular FormulaC26H53N5
Molecular Weight435.75 g/mol
Exact Mass435.43
IUPAC NameN'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCCN1CCNCCNCCN
InChIInChI=1S/C26H53N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-30-23-25-31(26)24-22-29-21-20-28-19-18-27/h9-10,28-29H,2-8,11-25,27H2,1H3/b10-9+
InChIKeyNINKGRYZTNGWOE-MDZDMXLPSA-N
XLogP4.88
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.75
LogP ≤ 54.88
H-Bond Donors ≤ 53
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'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine (CID 6437097) is N'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine is CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCNCCNCCN.
What is the InChIKey of N'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine?
The InChIKey is NINKGRYZTNGWOE-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H53N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-30-23-25-31(26)24-22-29-21-20-28-19-18-27/h9-10,28-29H,2-8,11-25,27H2,1H3/b10-9+.
What are the key properties of N'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine?
N'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine has a molecular weight of 435.75 g/mol, XLogP of 4.88, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 6437097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).