N-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride

C31H57ClN2 — CID 67120385

IUPACN-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride
SMILESC=C(CCCCCCCCC=CCCCCCCCC)NCc1ccccc1.CCNCC.Cl
InChIInChI=1S/C27H45N.C4H11N.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-26(2)28-25-27-23-20-18-21-24-27;1-3-5-4-2;/h10-11,18,20-21,23-24,28H,2-9,12-17,19,22,25H2,1H3;5H,3-4H2,1-2H3;1H
InChIKeyZQUNZVCPSUNOET-UHFFFAOYSA-N
MW493.26 g/mol
LogP9.76
Rot. Bonds21

About N-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride

N-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride (PubChem CID 67120385) has the molecular formula C31H57ClN2 and a molecular weight of 493.26 g/mol. Its IUPAC name is N-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride.

Molecular Properties

Compound NameN-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride
PubChem CID67120385
Molecular FormulaC31H57ClN2
Molecular Weight493.26 g/mol
Exact Mass492.42
IUPAC NameN-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride
SMILESC=C(CCCCCCCCC=CCCCCCCCC)NCc1ccccc1.CCNCC.Cl
InChIInChI=1S/C27H45N.C4H11N.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-26(2)28-25-27-23-20-18-21-24-27;1-3-5-4-2;/h10-11,18,20-21,23-24,28H,2-9,12-17,19,22,25H2,1H3;5H,3-4H2,1-2H3;1H
InChIKeyZQUNZVCPSUNOET-UHFFFAOYSA-N
XLogP9.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.26
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride?
The IUPAC name of N-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride (CID 67120385) is N-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride.
What is the SMILES notation for N-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride?
The canonical SMILES for N-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride is C=C(CCCCCCCCC=CCCCCCCCC)NCc1ccccc1.CCNCC.Cl.
What is the InChIKey of N-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride?
The InChIKey is ZQUNZVCPSUNOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N.C4H11N.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-26(2)28-25-27-23-20-18-21-24-27;1-3-5-4-2;/h10-11,18,20-21,23-24,28H,2-9,12-17,19,22,25H2,1H3;5H,3-4H2,1-2H3;1H.
What are the key properties of N-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride?
N-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride has a molecular weight of 493.26 g/mol, XLogP of 9.76, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylicosa-1,11-dien-2-amine;N-ethylethanamine;hydrochloride is sourced from PubChem (CID 67120385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).