carbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine

C23H45N3O3 — CID 6437221

IUPACcarbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCCN1CCN.O=C(O)O
InChIInChI=1S/C22H43N3.CH2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23;2-1(3)4/h9-10H,2-8,11-21,23H2,1H3;(H2,2,3,4)/b10-9+;
InChIKeyOAWVVXMAOXLNLY-RRABGKBLSA-N
MW411.63 g/mol
LogP5.92
Rot. Bonds17

About carbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine

carbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine (PubChem CID 6437221) has the molecular formula C23H45N3O3 and a molecular weight of 411.63 g/mol. Its IUPAC name is carbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine.

Molecular Properties

Compound Namecarbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
PubChem CID6437221
Molecular FormulaC23H45N3O3
Molecular Weight411.63 g/mol
Exact Mass411.35
IUPAC Namecarbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCCN1CCN.O=C(O)O
InChIInChI=1S/C22H43N3.CH2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23;2-1(3)4/h9-10H,2-8,11-21,23H2,1H3;(H2,2,3,4)/b10-9+;
InChIKeyOAWVVXMAOXLNLY-RRABGKBLSA-N
XLogP5.92
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.92
H-Bond Donors ≤ 53
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 carbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine?
The IUPAC name of carbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine (CID 6437221) is carbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine.
What is the SMILES notation for carbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine?
The canonical SMILES for carbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine is CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCN.O=C(O)O.
What is the InChIKey of carbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine?
The InChIKey is OAWVVXMAOXLNLY-RRABGKBLSA-N. The full InChI is InChI=1S/C22H43N3.CH2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23;2-1(3)4/h9-10H,2-8,11-21,23H2,1H3;(H2,2,3,4)/b10-9+;.
What are the key properties of carbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine?
carbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine has a molecular weight of 411.63 g/mol, XLogP of 5.92, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanamine is sourced from PubChem (CID 6437221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).