[1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium

C27H25N2O3+ — CID 145494132

IUPAC[1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium
SMILESC=[N+](C)c1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2ccc(C)cc2)c1
InChIInChI=1S/C27H24N2O3/c1-19-7-9-20(10-8-19)18-32-24-6-4-5-22(15-24)25-16-29(17-26(25)28(2)3)23-13-11-21(12-14-23)27(30)31/h4-17H,2,18H2,1,3H3/p+1
InChIKeySUPOXIVJGRWPDO-UHFFFAOYSA-O
MW425.51 g/mol
LogP5.70
Rot. Bonds7

About [1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium

[1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium (PubChem CID 145494132) has the molecular formula C27H25N2O3+ and a molecular weight of 425.51 g/mol. Its IUPAC name is [1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium
PubChem CID145494132
Molecular FormulaC27H25N2O3+
Molecular Weight425.51 g/mol
Exact Mass425.19
IUPAC Name[1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium
SMILESC=[N+](C)c1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2ccc(C)cc2)c1
InChIInChI=1S/C27H24N2O3/c1-19-7-9-20(10-8-19)18-32-24-6-4-5-22(15-24)25-16-29(17-26(25)28(2)3)23-13-11-21(12-14-23)27(30)31/h4-17H,2,18H2,1,3H3/p+1
InChIKeySUPOXIVJGRWPDO-UHFFFAOYSA-O
XLogP5.70
TPSA54.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium?
The IUPAC name of [1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium (CID 145494132) is [1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium.
What is the SMILES notation for [1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium?
The canonical SMILES for [1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium is C=[N+](C)c1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCc2ccc(C)cc2)c1.
What is the InChIKey of [1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium?
The InChIKey is SUPOXIVJGRWPDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24N2O3/c1-19-7-9-20(10-8-19)18-32-24-6-4-5-22(15-24)25-16-29(17-26(25)28(2)3)23-13-11-21(12-14-23)27(30)31/h4-17H,2,18H2,1,3H3/p+1.
What are the key properties of [1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium?
[1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium has a molecular weight of 425.51 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carboxyphenyl)-4-[3-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]-methyl-methylideneazanium is sourced from PubChem (CID 145494132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).