1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide

C44H60IN5O4 — CID 44624845

IUPAC1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide
SMILESCC(C)[C@@H](C(=O)N1CCCC1)N(CCCc1ccccc1)C(=O)c1cc[n+](C)c(C(=O)N(CCCc2ccccc2)[C@H](C(=O)N2CCCC2)C(C)C)c1.[I-]
InChIInChI=1S/C44H60N5O4.HI/c1-33(2)39(43(52)46-25-12-13-26-46)48(29-16-22-35-18-8-6-9-19-35)41(50)37-24-31-45(5)38(32-37)42(51)49(30-17-23-36-20-10-7-11-21-36)40(34(3)4)44(53)47-27-14-15-28-47;/h6-11,18-21,24,31-34,39-40H,12-17,22-23,25-30H2,1-5H3;1H/q+1;/p-1/t39-,40-;/m0./s1
InChIKeyGEUZXVYYYKZJRR-OFUZFLEOSA-M
MW849.90 g/mol
LogP2.96
Rot. Bonds16

About 1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide

1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide (PubChem CID 44624845) has the molecular formula C44H60IN5O4 and a molecular weight of 849.90 g/mol. Its IUPAC name is 1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide.

Molecular Properties

Compound Name1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide
PubChem CID44624845
Molecular FormulaC44H60IN5O4
Molecular Weight849.90 g/mol
Exact Mass849.37
IUPAC Name1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide
SMILESCC(C)[C@@H](C(=O)N1CCCC1)N(CCCc1ccccc1)C(=O)c1cc[n+](C)c(C(=O)N(CCCc2ccccc2)[C@H](C(=O)N2CCCC2)C(C)C)c1.[I-]
InChIInChI=1S/C44H60N5O4.HI/c1-33(2)39(43(52)46-25-12-13-26-46)48(29-16-22-35-18-8-6-9-19-35)41(50)37-24-31-45(5)38(32-37)42(51)49(30-17-23-36-20-10-7-11-21-36)40(34(3)4)44(53)47-27-14-15-28-47;/h6-11,18-21,24,31-34,39-40H,12-17,22-23,25-30H2,1-5H3;1H/q+1;/p-1/t39-,40-;/m0./s1
InChIKeyGEUZXVYYYKZJRR-OFUZFLEOSA-M
XLogP2.96
TPSA85.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500849.90
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(3-fluorophenyl)ethyl]-5-N-[3-(3-fluorophenyl)propyl]-2-N,5-N-bis(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)pyridine-2,5-dicarboxamide
CID 91562776
N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4-pentylbenzamide
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N-[(5Z)-7-hydroxyocta-5,7-dien-2-yl]-N-(3-phenylpropyl)naphthalene-2-carboxamide
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1-[methyl(3-phenylpropyl)amino]ethanol
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2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 107367919
1-(2-methyl-5-phenylpentanoyl)piperidine-4-carboxylic acid
CID 120512247
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
3-oxo-N-(3-phenylpropyl)-3-piperidin-1-ylpropanamide
CID 108942374

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide?
The IUPAC name of 1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide (CID 44624845) is 1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide.
What is the SMILES notation for 1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide?
The canonical SMILES for 1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide is CC(C)[C@@H](C(=O)N1CCCC1)N(CCCc1ccccc1)C(=O)c1cc[n+](C)c(C(=O)N(CCCc2ccccc2)[C@H](C(=O)N2CCCC2)C(C)C)c1.[I-].
What is the InChIKey of 1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide?
The InChIKey is GEUZXVYYYKZJRR-OFUZFLEOSA-M. The full InChI is InChI=1S/C44H60N5O4.HI/c1-33(2)39(43(52)46-25-12-13-26-46)48(29-16-22-35-18-8-6-9-19-35)41(50)37-24-31-45(5)38(32-37)42(51)49(30-17-23-36-20-10-7-11-21-36)40(34(3)4)44(53)47-27-14-15-28-47;/h6-11,18-21,24,31-34,39-40H,12-17,22-23,25-30H2,1-5H3;1H/q+1;/p-1/t39-,40-;/m0./s1.
What are the key properties of 1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide?
1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide has a molecular weight of 849.90 g/mol, XLogP of 2.96, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-N,4-N-bis[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-N,4-N-bis(3-phenylpropyl)pyridin-1-ium-2,4-dicarboxamide iodide is sourced from PubChem (CID 44624845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).