[2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium

C21H33N2O3+ — CID 16655734

IUPAC[2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium
SMILESCC(C)N(C(C(=O)c1ccccc1C(=O)O)=[N+](C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H32N2O3/c1-13(2)22(14(3)4)20(23(15(5)6)16(7)8)19(24)17-11-9-10-12-18(17)21(25)26/h9-16H,1-8H3/p+1
InChIKeyFIZCXUNBPMKAIC-UHFFFAOYSA-O
MW361.51 g/mol
LogP3.91
Rot. Bonds7

About [2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium

[2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium (PubChem CID 16655734) has the molecular formula C21H33N2O3+ and a molecular weight of 361.51 g/mol. Its IUPAC name is [2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium
PubChem CID16655734
Molecular FormulaC21H33N2O3+
Molecular Weight361.51 g/mol
Exact Mass361.25
IUPAC Name[2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium
SMILESCC(C)N(C(C(=O)c1ccccc1C(=O)O)=[N+](C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H32N2O3/c1-13(2)22(14(3)4)20(23(15(5)6)16(7)8)19(24)17-11-9-10-12-18(17)21(25)26/h9-16H,1-8H3/p+1
InChIKeyFIZCXUNBPMKAIC-UHFFFAOYSA-O
XLogP3.91
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

dilithium;hydride;phthalic acid
CID 173011412
magnesium;hydride;phthalic acid
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hydride;phthalic acid;rubidium(1+)
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barium(2+);hydride;phthalic acid
CID 173000011
2-[2,2-bis[di(propan-2-yl)amino]acetyl]benzoic acid
CID 102078979
naphthalene;phthalic acid
CID 158069637
sodium;hydride;phthalic acid;hydrate
CID 173204002
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
anthracene-9,10-dione;phthalic acid
CID 158904853
CID 174469049
CID 174469049

Frequently Asked Questions

What is the IUPAC name of [2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium?
The IUPAC name of [2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium (CID 16655734) is [2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium.
What is the SMILES notation for [2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium?
The canonical SMILES for [2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium is CC(C)N(C(C(=O)c1ccccc1C(=O)O)=[N+](C(C)C)C(C)C)C(C)C.
What is the InChIKey of [2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium?
The InChIKey is FIZCXUNBPMKAIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H32N2O3/c1-13(2)22(14(3)4)20(23(15(5)6)16(7)8)19(24)17-11-9-10-12-18(17)21(25)26/h9-16H,1-8H3/p+1.
What are the key properties of [2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium?
[2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium has a molecular weight of 361.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-carboxyphenyl)-1-[di(propan-2-yl)amino]-2-oxoethylidene]-di(propan-2-yl)azanium is sourced from PubChem (CID 16655734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).