N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride

C24H36ClN3O — CID 166627721

IUPACN-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride
SMILESC=CCCCCCCCCc1ccc(-c2cc(OC)c(/C=N/CCC=C)[nH]2)[nH]1.Cl
InChIInChI=1S/C24H35N3O.ClH/c1-4-6-8-9-10-11-12-13-14-20-15-16-21(26-20)22-18-24(28-3)23(27-22)19-25-17-7-5-2;/h4-5,15-16,18-19,26-27H,1-2,6-14,17H2,3H3;1H/b25-19+;
InChIKeyAUBAONZSTNOKTN-LUINMZRLSA-N
MW418.03 g/mol
LogP6.89
Rot. Bonds15

About N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride

N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride (PubChem CID 166627721) has the molecular formula C24H36ClN3O and a molecular weight of 418.03 g/mol. Its IUPAC name is N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride.

Molecular Properties

Compound NameN-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride
PubChem CID166627721
Molecular FormulaC24H36ClN3O
Molecular Weight418.03 g/mol
Exact Mass417.25
IUPAC NameN-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride
SMILESC=CCCCCCCCCc1ccc(-c2cc(OC)c(/C=N/CCC=C)[nH]2)[nH]1.Cl
InChIInChI=1S/C24H35N3O.ClH/c1-4-6-8-9-10-11-12-13-14-20-15-16-21(26-20)22-18-24(28-3)23(27-22)19-25-17-7-5-2;/h4-5,15-16,18-19,26-27H,1-2,6-14,17H2,3H3;1H/b25-19+;
InChIKeyAUBAONZSTNOKTN-LUINMZRLSA-N
XLogP6.89
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.03
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride?
The IUPAC name of N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride (CID 166627721) is N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride.
What is the SMILES notation for N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride?
The canonical SMILES for N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride is C=CCCCCCCCCc1ccc(-c2cc(OC)c(/C=N/CCC=C)[nH]2)[nH]1.Cl.
What is the InChIKey of N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride?
The InChIKey is AUBAONZSTNOKTN-LUINMZRLSA-N. The full InChI is InChI=1S/C24H35N3O.ClH/c1-4-6-8-9-10-11-12-13-14-20-15-16-21(26-20)22-18-24(28-3)23(27-22)19-25-17-7-5-2;/h4-5,15-16,18-19,26-27H,1-2,6-14,17H2,3H3;1H/b25-19+;.
What are the key properties of N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride?
N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride has a molecular weight of 418.03 g/mol, XLogP of 6.89, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride is sourced from PubChem (CID 166627721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).