[(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate

C18H25N4O5+ — CID 3541347

IUPAC[(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate
SMILESCOc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)ON=C1CC2CCC(C1)[NH+]2C
InChIInChI=1S/C18H24N4O5/c1-20(2)15-10-17(26-4)14(9-16(15)22(24)25)18(23)27-19-11-7-12-5-6-13(8-11)21(12)3/h9-10,12-13H,5-8H2,1-4H3/p+1
InChIKeyGYQMOMSUCSNDRP-UHFFFAOYSA-O
MW377.42 g/mol
LogP1.02
Rot. Bonds5

About [(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate

[(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate (PubChem CID 3541347) has the molecular formula C18H25N4O5+ and a molecular weight of 377.42 g/mol. Its IUPAC name is [(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name[(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate
PubChem CID3541347
Molecular FormulaC18H25N4O5+
Molecular Weight377.42 g/mol
Exact Mass377.18
IUPAC Name[(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate
SMILESCOc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)ON=C1CC2CCC(C1)[NH+]2C
InChIInChI=1S/C18H24N4O5/c1-20(2)15-10-17(26-4)14(9-16(15)22(24)25)18(23)27-19-11-7-12-5-6-13(8-11)21(12)3/h9-10,12-13H,5-8H2,1-4H3/p+1
InChIKeyGYQMOMSUCSNDRP-UHFFFAOYSA-O
XLogP1.02
TPSA98.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate with MolForge

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Related Compounds

methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate
CID 10379023
4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide
CID 7390462
4-(dimethylamino)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide
CID 7390464
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(dimethylamino)-2-methoxy-5-nitrobenzamide
CID 10500609
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide
CID 40528527
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273
4-(dimethylamino)-N-[2-(2,4-dinitroanilino)ethyl]-N-ethyl-2-methoxy-5-nitrobenzamide
CID 3666858
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 50879139
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074

Frequently Asked Questions

What is the IUPAC name of [(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate?
The IUPAC name of [(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate (CID 3541347) is [(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate.
What is the SMILES notation for [(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate?
The canonical SMILES for [(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate is COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)ON=C1CC2CCC(C1)[NH+]2C.
What is the InChIKey of [(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate?
The InChIKey is GYQMOMSUCSNDRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O5/c1-20(2)15-10-17(26-4)14(9-16(15)22(24)25)18(23)27-19-11-7-12-5-6-13(8-11)21(12)3/h9-10,12-13H,5-8H2,1-4H3/p+1.
What are the key properties of [(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate?
[(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate has a molecular weight of 377.42 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 3541347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).