2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid

C32H33F3N5O2+ — CID 177267659

IUPAC2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(C(=C2C=CC(=[N+]3CCCCCC3)C=C2)c2ccc(N3CCCCCC3)cc2)c1F
InChIInChI=1S/C32H32F3N5O2/c33-28-27(32(41)42)26(29(34)31(30(28)35)37-38-36)25(21-9-13-23(14-10-21)39-17-5-1-2-6-18-39)22-11-15-24(16-12-22)40-19-7-3-4-8-20-40/h9-16H,1-8,17-20H2/p+1
InChIKeyUPAUYYHVHCMJQJ-UHFFFAOYSA-O
MW576.64 g/mol
LogP8.08
Rot. Bonds5

About 2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid

2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid (PubChem CID 177267659) has the molecular formula C32H33F3N5O2+ and a molecular weight of 576.64 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid.

Molecular Properties

Compound Name2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid
PubChem CID177267659
Molecular FormulaC32H33F3N5O2+
Molecular Weight576.64 g/mol
Exact Mass576.26
IUPAC Name2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(C(=C2C=CC(=[N+]3CCCCCC3)C=C2)c2ccc(N3CCCCCC3)cc2)c1F
InChIInChI=1S/C32H32F3N5O2/c33-28-27(32(41)42)26(29(34)31(30(28)35)37-38-36)25(21-9-13-23(14-10-21)39-17-5-1-2-6-18-39)22-11-15-24(16-12-22)40-19-7-3-4-8-20-40/h9-16H,1-8,17-20H2/p+1
InChIKeyUPAUYYHVHCMJQJ-UHFFFAOYSA-O
XLogP8.08
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(azepan-1-ium-1-ylidene)-6-(azepan-1-yl)thioxanthen-9-yl]-4-azido-3,5,6-trifluorobenzoic acid
CID 177267640
4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate
CID 177267656
2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate
CID 177267670
2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid
CID 159257086
2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid
CID 162450264
2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid
CID 162159530
2-azido-6-chloro-3-fluorobenzoic acid
CID 169325799
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 160587439
4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid
CID 129101829
4-azido-2,3,5-trifluoro-6-nitrobenzoic acid
CID 14642576
dimethyl-[4-[phenyl-(4-pyrrolidin-1-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 10647411

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid?
The IUPAC name of 2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid (CID 177267659) is 2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid.
What is the SMILES notation for 2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid?
The canonical SMILES for 2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(C(=C2C=CC(=[N+]3CCCCCC3)C=C2)c2ccc(N3CCCCCC3)cc2)c1F.
What is the InChIKey of 2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid?
The InChIKey is UPAUYYHVHCMJQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32F3N5O2/c33-28-27(32(41)42)26(29(34)31(30(28)35)37-38-36)25(21-9-13-23(14-10-21)39-17-5-1-2-6-18-39)22-11-15-24(16-12-22)40-19-7-3-4-8-20-40/h9-16H,1-8,17-20H2/p+1.
What are the key properties of 2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid?
2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid has a molecular weight of 576.64 g/mol, XLogP of 8.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-ium-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-[4-(azepan-1-yl)phenyl]methyl]-4-azido-3,5,6-trifluorobenzoic acid is sourced from PubChem (CID 177267659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).