3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride

C27H40ClN3O — CID 139991433

IUPAC3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride
SMILESCCCCCCCCC(CCCC)C1=CC=NC1=Cc1[nH]c(-c2ccc[nH]2)cc1OC.Cl
InChIInChI=1S/C27H39N3O.ClH/c1-4-6-8-9-10-11-14-21(13-7-5-2)22-16-18-29-24(22)19-26-27(31-3)20-25(30-26)23-15-12-17-28-23;/h12,15-21,28,30H,4-11,13-14H2,1-3H3;1H
InChIKeyLIONMPKICBZFSU-UHFFFAOYSA-N
MW458.09 g/mol
LogP8.35
Rot. Bonds14

About 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride

3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride (PubChem CID 139991433) has the molecular formula C27H40ClN3O and a molecular weight of 458.09 g/mol. Its IUPAC name is 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride.

Molecular Properties

Compound Name3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride
PubChem CID139991433
Molecular FormulaC27H40ClN3O
Molecular Weight458.09 g/mol
Exact Mass457.29
IUPAC Name3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride
SMILESCCCCCCCCC(CCCC)C1=CC=NC1=Cc1[nH]c(-c2ccc[nH]2)cc1OC.Cl
InChIInChI=1S/C27H39N3O.ClH/c1-4-6-8-9-10-11-14-21(13-7-5-2)22-16-18-29-24(22)19-26-27(31-3)20-25(30-26)23-15-12-17-28-23;/h12,15-21,28,30H,4-11,13-14H2,1-3H3;1H
InChIKeyLIONMPKICBZFSU-UHFFFAOYSA-N
XLogP8.35
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.09
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride?
The IUPAC name of 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride (CID 139991433) is 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride.
What is the SMILES notation for 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride?
The canonical SMILES for 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride is CCCCCCCCC(CCCC)C1=CC=NC1=Cc1[nH]c(-c2ccc[nH]2)cc1OC.Cl.
What is the InChIKey of 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride?
The InChIKey is LIONMPKICBZFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O.ClH/c1-4-6-8-9-10-11-14-21(13-7-5-2)22-16-18-29-24(22)19-26-27(31-3)20-25(30-26)23-15-12-17-28-23;/h12,15-21,28,30H,4-11,13-14H2,1-3H3;1H.
What are the key properties of 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride?
3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride has a molecular weight of 458.09 g/mol, XLogP of 8.35, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride is sourced from PubChem (CID 139991433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).