(4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium

C29H44FN4O5+ — CID 176970312

IUPAC(4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium
SMILESC/C=C(\C=N\CC1CCC(C)(C)CC1)C(=N/C(=C\C)[N+](O)(O)Nc1cc(F)c(C(=O)O)cc1OC)/C(C)CC
InChIInChI=1S/C29H43FN4O5/c1-8-19(4)27(21(9-2)18-31-17-20-11-13-29(5,6)14-12-20)32-26(10-3)34(37,38)33-24-16-23(30)22(28(35)36)15-25(24)39-7/h9-10,15-16,18-20,33,37-38H,8,11-14,17H2,1-7H3/p+1/b21-9+,26-10+,31-18+,32-27+
InChIKeyFRTNZLHFXXEQKA-KITIYLNGSA-O
MW547.69 g/mol
LogP7.04
Rot. Bonds12

About (4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium

(4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium (PubChem CID 176970312) has the molecular formula C29H44FN4O5+ and a molecular weight of 547.69 g/mol. Its IUPAC name is (4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium.

Molecular Properties

Compound Name(4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium
PubChem CID176970312
Molecular FormulaC29H44FN4O5+
Molecular Weight547.69 g/mol
Exact Mass547.33
IUPAC Name(4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium
SMILESC/C=C(\C=N\CC1CCC(C)(C)CC1)C(=N/C(=C\C)[N+](O)(O)Nc1cc(F)c(C(=O)O)cc1OC)/C(C)CC
InChIInChI=1S/C29H43FN4O5/c1-8-19(4)27(21(9-2)18-31-17-20-11-13-29(5,6)14-12-20)32-26(10-3)34(37,38)33-24-16-23(30)22(28(35)36)15-25(24)39-7/h9-10,15-16,18-20,33,37-38H,8,11-14,17H2,1-7H3/p+1/b21-9+,26-10+,31-18+,32-27+
InChIKeyFRTNZLHFXXEQKA-KITIYLNGSA-O
XLogP7.04
TPSA123.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium with MolForge

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Related Compounds

(4-carboxy-5-fluoro-2-methoxyanilino)-[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]-dihydroxyazanium
CID 176970401
2-fluoro-5-methoxy-4-[[1-(methoxymethyl)cyclopropyl]sulfonylamino]benzoic acid
CID 167886681
4-[[(E)-1-amino-3-(4-cyclohexylphenyl)iminoprop-1-enyl]sulfanylamino]-2-fluoro-5-methoxybenzoic acid
CID 167476067
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726427
5-cyclopentyloxy-2-fluoro-4-methoxybenzoic acid
CID 22145848
(4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium
CID 176970358
5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid
CID 113394253
5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
CID 171025252
5-[(2,2-dimethylcyclopentanecarbonyl)amino]-2,4-difluorobenzoic acid
CID 107175258
N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 95967411
5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
CID 43737180

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium?
The IUPAC name of (4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium (CID 176970312) is (4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium.
What is the SMILES notation for (4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium?
The canonical SMILES for (4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium is C/C=C(\C=N\CC1CCC(C)(C)CC1)C(=N/C(=C\C)[N+](O)(O)Nc1cc(F)c(C(=O)O)cc1OC)/C(C)CC.
What is the InChIKey of (4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium?
The InChIKey is FRTNZLHFXXEQKA-KITIYLNGSA-O. The full InChI is InChI=1S/C29H43FN4O5/c1-8-19(4)27(21(9-2)18-31-17-20-11-13-29(5,6)14-12-20)32-26(10-3)34(37,38)33-24-16-23(30)22(28(35)36)15-25(24)39-7/h9-10,15-16,18-20,33,37-38H,8,11-14,17H2,1-7H3/p+1/b21-9+,26-10+,31-18+,32-27+.
What are the key properties of (4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium?
(4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium has a molecular weight of 547.69 g/mol, XLogP of 7.04, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-5-fluoro-2-methoxyanilino)-[(E)-1-[(E)-[(E)-3-[(4,4-dimethylcyclohexyl)methyliminomethyl]-5-methylhept-2-en-4-ylidene]amino]prop-1-enyl]-dihydroxyazanium is sourced from PubChem (CID 176970312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).