2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate

C41H50N4O6+2 — CID 157310369

IUPAC2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate
SMILESCc1ccc(CC(=O)OCC[n+]2ccc(-c3cc[n+](CCOC(=O)Nc4ccc(C)c(NC(=O)C(C)C)c4)cc3)cc2)cc1CC(=O)C(C)(C)C
InChIInChI=1S/C41H48N4O6/c1-28(2)39(48)43-36-27-35(11-9-30(36)4)42-40(49)51-23-21-45-18-14-33(15-19-45)32-12-16-44(17-13-32)20-22-50-38(47)25-31-10-8-29(3)34(24-31)26-37(46)41(5,6)7/h8-19,24,27-28H,20-23,25-26H2,1-7H3/p+2
InChIKeyBCYWLPJMMHMOJI-UHFFFAOYSA-P
MW694.87 g/mol
LogP6.33
Rot. Bonds14

About 2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate

2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate (PubChem CID 157310369) has the molecular formula C41H50N4O6+2 and a molecular weight of 694.87 g/mol. Its IUPAC name is 2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate.

Molecular Properties

Compound Name2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate
PubChem CID157310369
Molecular FormulaC41H50N4O6+2
Molecular Weight694.87 g/mol
Exact Mass694.37
IUPAC Name2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate
SMILESCc1ccc(CC(=O)OCC[n+]2ccc(-c3cc[n+](CCOC(=O)Nc4ccc(C)c(NC(=O)C(C)C)c4)cc3)cc2)cc1CC(=O)C(C)(C)C
InChIInChI=1S/C41H48N4O6/c1-28(2)39(48)43-36-27-35(11-9-30(36)4)42-40(49)51-23-21-45-18-14-33(15-19-45)32-12-16-44(17-13-32)20-22-50-38(47)25-31-10-8-29(3)34(24-31)26-37(46)41(5,6)7/h8-19,24,27-28H,20-23,25-26H2,1-7H3/p+2
InChIKeyBCYWLPJMMHMOJI-UHFFFAOYSA-P
XLogP6.33
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate with MolForge

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Related Compounds

2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate
CID 164956363
N-[5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-methylphenyl]-2-methylpropanamide
CID 131943184
2-[[2-methyl-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-3-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]phenyl]acetyl]oxypropoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxycarbonylamino]phenyl]carbamoyloxy]ethyl (E)-4-trimethoxysilylbut-2-enoate
CID 157494160
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
bis(2-[[3-[(4-ethylphenyl)carbamoylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[4-methyl-3-(2-oxopropyl)phenyl]acetate);bis(2-[[3-[(4-methoxyphenoxy)carbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[4-methyl-3-(2-oxopropyl)phenyl]acetate)
CID 158523163
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 46475613
2-methyl-3-(methylamino)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]propanamide
CID 119725778
N-[3-(3-aminopropanoylamino)-4-methylphenyl]-2-methylpropanamide
CID 82034485
2-methylbut-3-enyl N-[5-(but-3-enoxycarbonylamino)-2-methylphenyl]carbamate
CID 59049064
(2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide
CID 61154615
N-[3-[[2-(2-methoxyethylamino)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 119725790
2-methyl-N-[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 47041621

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate?
The IUPAC name of 2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate (CID 157310369) is 2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate.
What is the SMILES notation for 2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate?
The canonical SMILES for 2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate is Cc1ccc(CC(=O)OCC[n+]2ccc(-c3cc[n+](CCOC(=O)Nc4ccc(C)c(NC(=O)C(C)C)c4)cc3)cc2)cc1CC(=O)C(C)(C)C.
What is the InChIKey of 2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate?
The InChIKey is BCYWLPJMMHMOJI-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H48N4O6/c1-28(2)39(48)43-36-27-35(11-9-30(36)4)42-40(49)51-23-21-45-18-14-33(15-19-45)32-12-16-44(17-13-32)20-22-50-38(47)25-31-10-8-29(3)34(24-31)26-37(46)41(5,6)7/h8-19,24,27-28H,20-23,25-26H2,1-7H3/p+2.
What are the key properties of 2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate?
2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate has a molecular weight of 694.87 g/mol, XLogP of 6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[2-[[4-methyl-3-(2-methylpropanoylamino)phenyl]carbamoyloxy]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-[3-(3,3-dimethyl-2-oxobutyl)-4-methylphenyl]acetate is sourced from PubChem (CID 157310369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).