anilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium

C28H31N2O2+ — CID 54487367

IUPACanilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium
SMILESCC1(C)CCC(C)(C)c2cc(/[N+](=C/Nc3ccccc3)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C28H30N2O2/c1-27(2)16-17-28(3,4)25-18-23(14-15-24(25)27)30(19-29-21-8-6-5-7-9-21)22-12-10-20(11-13-22)26(31)32/h5-15,18-19H,16-17H2,1-4H3,(H,31,32)/p+1
InChIKeyUPTZAYZAJLALGF-UHFFFAOYSA-O
MW427.57 g/mol
LogP6.71
Rot. Bonds5

About anilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium

anilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium (PubChem CID 54487367) has the molecular formula C28H31N2O2+ and a molecular weight of 427.57 g/mol. Its IUPAC name is anilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium.

Molecular Properties

Compound Nameanilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium
PubChem CID54487367
Molecular FormulaC28H31N2O2+
Molecular Weight427.57 g/mol
Exact Mass427.24
IUPAC Nameanilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium
SMILESCC1(C)CCC(C)(C)c2cc(/[N+](=C/Nc3ccccc3)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C28H30N2O2/c1-27(2)16-17-28(3,4)25-18-23(14-15-24(25)27)30(19-29-21-8-6-5-7-9-21)22-12-10-20(11-13-22)26(31)32/h5-15,18-19H,16-17H2,1-4H3,(H,31,32)/p+1
InChIKeyUPTZAYZAJLALGF-UHFFFAOYSA-O
XLogP6.71
TPSA52.34 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium?
The IUPAC name of anilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium (CID 54487367) is anilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium.
What is the SMILES notation for anilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium?
The canonical SMILES for anilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium is CC1(C)CCC(C)(C)c2cc(/[N+](=C/Nc3ccccc3)c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of anilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium?
The InChIKey is UPTZAYZAJLALGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30N2O2/c1-27(2)16-17-28(3,4)25-18-23(14-15-24(25)27)30(19-29-21-8-6-5-7-9-21)22-12-10-20(11-13-22)26(31)32/h5-15,18-19H,16-17H2,1-4H3,(H,31,32)/p+1.
What are the key properties of anilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium?
anilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium has a molecular weight of 427.57 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for anilinomethylidene-(4-carboxyphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)azanium is sourced from PubChem (CID 54487367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).