ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole

C39H76N4 — CID 88831703

IUPACethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole
SMILESCCCCCCCCCCCCCC=CC=C(C=CCCCCCCCCCCCCCCC)C1=NCCN1.NCCN
InChIInChI=1S/C37H68N2.C2H8N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(37-38-34-35-39-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-1-2-4/h28,30-33H,3-27,29,34-35H2,1-2H3,(H,38,39);1-4H2
InChIKeyQVNPOLBDWJMENW-UHFFFAOYSA-N
MW601.07 g/mol
LogP11.11
Rot. Bonds30

About ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole

ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole (PubChem CID 88831703) has the molecular formula C39H76N4 and a molecular weight of 601.07 g/mol. Its IUPAC name is ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Nameethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole
PubChem CID88831703
Molecular FormulaC39H76N4
Molecular Weight601.07 g/mol
Exact Mass600.61
IUPAC Nameethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole
SMILESCCCCCCCCCCCCCC=CC=C(C=CCCCCCCCCCCCCCCC)C1=NCCN1.NCCN
InChIInChI=1S/C37H68N2.C2H8N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(37-38-34-35-39-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-1-2-4/h28,30-33H,3-27,29,34-35H2,1-2H3,(H,38,39);1-4H2
InChIKeyQVNPOLBDWJMENW-UHFFFAOYSA-N
XLogP11.11
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.07
LogP ≤ 511.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole?
The IUPAC name of ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole (CID 88831703) is ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole.
What is the SMILES notation for ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole?
The canonical SMILES for ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole is CCCCCCCCCCCCCC=CC=C(C=CCCCCCCCCCCCCCCC)C1=NCCN1.NCCN.
What is the InChIKey of ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole?
The InChIKey is QVNPOLBDWJMENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68N2.C2H8N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(37-38-34-35-39-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-1-2-4/h28,30-33H,3-27,29,34-35H2,1-2H3,(H,38,39);1-4H2.
What are the key properties of ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole?
ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole has a molecular weight of 601.07 g/mol, XLogP of 11.11, 30 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 88831703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).