[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium

C31H48N3O6+ — CID 54370888

IUPAC[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium
SMILESCCCC[N+](CCCC)(CCCC)CC1=C(C(=O)OCC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)C(C)=N1
InChIInChI=1S/C31H48N3O6/c1-7-12-18-34(19-13-8-2,20-14-9-3)22-26-29(31(36)40-11-5)28(24-16-15-17-25(21-24)33(37)38)27(23(6)32-26)30(35)39-10-4/h15-17,21,27-28H,7-14,18-20,22H2,1-6H3/q+1
InChIKeyUTCQAPPGDVJJNG-UHFFFAOYSA-N
MW558.74 g/mol
LogP6.37
Rot. Bonds17

About [3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium

[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium (PubChem CID 54370888) has the molecular formula C31H48N3O6+ and a molecular weight of 558.74 g/mol. Its IUPAC name is [3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium.

Molecular Properties

Compound Name[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium
PubChem CID54370888
Molecular FormulaC31H48N3O6+
Molecular Weight558.74 g/mol
Exact Mass558.35
IUPAC Name[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium
SMILESCCCC[N+](CCCC)(CCCC)CC1=C(C(=O)OCC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)C(C)=N1
InChIInChI=1S/C31H48N3O6/c1-7-12-18-34(19-13-8-2,20-14-9-3)22-26-29(31(36)40-11-5)28(24-16-15-17-25(21-24)33(37)38)27(23(6)32-26)30(35)39-10-4/h15-17,21,27-28H,7-14,18-20,22H2,1-6H3/q+1
InChIKeyUTCQAPPGDVJJNG-UHFFFAOYSA-N
XLogP6.37
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54063050
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
3-O-tert-butyl 5-O-ethyl 6-(imidazol-1-ylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54525228
3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57116556
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
methyl 5-[(2-butoxy-2-oxoethyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 57303926
5-O-ethyl 3-O-propan-2-yl 6-(3-azido-3-phenylpropyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54135817
diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 54155695
5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54103683
butyl (4R)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085754

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium?
The IUPAC name of [3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium (CID 54370888) is [3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium.
What is the SMILES notation for [3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium?
The canonical SMILES for [3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium is CCCC[N+](CCCC)(CCCC)CC1=C(C(=O)OCC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)C(C)=N1.
What is the InChIKey of [3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium?
The InChIKey is UTCQAPPGDVJJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N3O6/c1-7-12-18-34(19-13-8-2,20-14-9-3)22-26-29(31(36)40-11-5)28(24-16-15-17-25(21-24)33(37)38)27(23(6)32-26)30(35)39-10-4/h15-17,21,27-28H,7-14,18-20,22H2,1-6H3/q+1.
What are the key properties of [3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium?
[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium has a molecular weight of 558.74 g/mol, XLogP of 6.37, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium is sourced from PubChem (CID 54370888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).