(Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine

C42H81N3 — CID 70520447

IUPAC(Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCC1=NCCN1C(C)(CN)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H81N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-44-38-39-45(41)42(3,40-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-40,43H2,1-3H3/b20-18-,21-19-
InChIKeyOLHPCGBWEDYHEZ-AUYXYSRISA-N
MW628.13 g/mol
LogP13.27
Rot. Bonds34

About (Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine

(Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine (PubChem CID 70520447) has the molecular formula C42H81N3 and a molecular weight of 628.13 g/mol. Its IUPAC name is (Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine.

Molecular Properties

Compound Name(Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine
PubChem CID70520447
Molecular FormulaC42H81N3
Molecular Weight628.13 g/mol
Exact Mass627.64
IUPAC Name(Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCC1=NCCN1C(C)(CN)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H81N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-44-38-39-45(41)42(3,40-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-40,43H2,1-3H3/b20-18-,21-19-
InChIKeyOLHPCGBWEDYHEZ-AUYXYSRISA-N
XLogP13.27
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine with MolForge

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Related Compounds

2-[2-[(E)-heptadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323520
2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323519
1-[2-[(E)-heptadec-11-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323480
1-[2-[(E)-pentadec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323302
1-[2-[(E)-pentadec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101328078
1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101328122
2-[2-[(E)-dec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101322944
1-(2-octadec-9-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67317165
1-(7-methyltetradecan-7-yl)-4,5-dihydroimidazol-2-amine
CID 170311743
2-[2-[(E)-tridec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327593
2-[2-[(E)-octadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327795
1-[2-[(E)-dodec-7-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323033

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine?
The IUPAC name of (Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine (CID 70520447) is (Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine.
What is the SMILES notation for (Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine?
The canonical SMILES for (Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine is CCCCCCCC/C=C\CCCCCCCCC1=NCCN1C(C)(CN)CCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine?
The InChIKey is OLHPCGBWEDYHEZ-AUYXYSRISA-N. The full InChI is InChI=1S/C42H81N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-44-38-39-45(41)42(3,40-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-40,43H2,1-3H3/b20-18-,21-19-.
What are the key properties of (Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine?
(Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine has a molecular weight of 628.13 g/mol, XLogP of 13.27, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]icos-11-en-1-amine is sourced from PubChem (CID 70520447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).