[4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium

C28H37F2N2O2+ — CID 149417994

IUPAC[4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium
SMILESC/N=C/c1cc(C(C2=CC(F)=C(O)C(F)C2)=C2CCCC(C)(C)C2)ccc1[NH2+]C1CCCCO1
InChIInChI=1S/C28H36F2N2O2/c1-28(2)11-6-7-19(16-28)26(20-14-22(29)27(33)23(30)15-20)18-9-10-24(21(13-18)17-31-3)32-25-8-4-5-12-34-25/h9-10,13-14,17,23,25,32-33H,4-8,11-12,15-16H2,1-3H3/p+1/b26-19?,31-17+
InChIKeyYSOKSJLHZKCASW-FXNOJKDXSA-O
MW471.61 g/mol
LogP6.22
Rot. Bonds5

About [4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium

[4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium (PubChem CID 149417994) has the molecular formula C28H37F2N2O2+ and a molecular weight of 471.61 g/mol. Its IUPAC name is [4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium.

Molecular Properties

Compound Name[4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium
PubChem CID149417994
Molecular FormulaC28H37F2N2O2+
Molecular Weight471.61 g/mol
Exact Mass471.28
IUPAC Name[4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium
SMILESC/N=C/c1cc(C(C2=CC(F)=C(O)C(F)C2)=C2CCCC(C)(C)C2)ccc1[NH2+]C1CCCCO1
InChIInChI=1S/C28H36F2N2O2/c1-28(2)11-6-7-19(16-28)26(20-14-22(29)27(33)23(30)15-20)18-9-10-24(21(13-18)17-31-3)32-25-8-4-5-12-34-25/h9-10,13-14,17,23,25,32-33H,4-8,11-12,15-16H2,1-3H3/p+1/b26-19?,31-17+
InChIKeyYSOKSJLHZKCASW-FXNOJKDXSA-O
XLogP6.22
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium?
The IUPAC name of [4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium (CID 149417994) is [4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium.
What is the SMILES notation for [4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium?
The canonical SMILES for [4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium is C/N=C/c1cc(C(C2=CC(F)=C(O)C(F)C2)=C2CCCC(C)(C)C2)ccc1[NH2+]C1CCCCO1.
What is the InChIKey of [4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium?
The InChIKey is YSOKSJLHZKCASW-FXNOJKDXSA-O. The full InChI is InChI=1S/C28H36F2N2O2/c1-28(2)11-6-7-19(16-28)26(20-14-22(29)27(33)23(30)15-20)18-9-10-24(21(13-18)17-31-3)32-25-8-4-5-12-34-25/h9-10,13-14,17,23,25,32-33H,4-8,11-12,15-16H2,1-3H3/p+1/b26-19?,31-17+.
What are the key properties of [4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium?
[4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium has a molecular weight of 471.61 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-difluoro-4-hydroxycyclohexa-1,3-dien-1-yl)-(3,3-dimethylcyclohexylidene)methyl]-2-(methyliminomethyl)phenyl]-(oxan-2-yl)azanium is sourced from PubChem (CID 149417994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).