trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide

C22H33I2N5O2 — CID 159443515

IUPACtrimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide
SMILESC[n+]1ccc(CCc2ccccc2NNC(=O)C(=O)NCCC[N+](C)(C)C)cc1.[I-].[I-]
InChIInChI=1S/C22H31N5O2.2HI/c1-26-15-12-18(13-16-26)10-11-19-8-5-6-9-20(19)24-25-22(29)21(28)23-14-7-17-27(2,3)4;;/h5-6,8-9,12-13,15-16H,7,10-11,14,17H2,1-4H3,(H-2,23,24,25,28,29);2*1H
InChIKeyYQSDKJKHBJLNMN-UHFFFAOYSA-N
MW653.35 g/mol
LogP-5.04
Rot. Bonds9

About trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide

trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide (PubChem CID 159443515) has the molecular formula C22H33I2N5O2 and a molecular weight of 653.35 g/mol. Its IUPAC name is trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide
PubChem CID159443515
Molecular FormulaC22H33I2N5O2
Molecular Weight653.35 g/mol
Exact Mass653.07
IUPAC Nametrimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide
SMILESC[n+]1ccc(CCc2ccccc2NNC(=O)C(=O)NCCC[N+](C)(C)C)cc1.[I-].[I-]
InChIInChI=1S/C22H31N5O2.2HI/c1-26-15-12-18(13-16-26)10-11-19-8-5-6-9-20(19)24-25-22(29)21(28)23-14-7-17-27(2,3)4;;/h5-6,8-9,12-13,15-16H,7,10-11,14,17H2,1-4H3,(H-2,23,24,25,28,29);2*1H
InChIKeyYQSDKJKHBJLNMN-UHFFFAOYSA-N
XLogP-5.04
TPSA74.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.35
LogP ≤ 5-5.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide?
The IUPAC name of trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide (CID 159443515) is trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide.
What is the SMILES notation for trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide?
The canonical SMILES for trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide is C[n+]1ccc(CCc2ccccc2NNC(=O)C(=O)NCCC[N+](C)(C)C)cc1.[I-].[I-].
What is the InChIKey of trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide?
The InChIKey is YQSDKJKHBJLNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.2HI/c1-26-15-12-18(13-16-26)10-11-19-8-5-6-9-20(19)24-25-22(29)21(28)23-14-7-17-27(2,3)4;;/h5-6,8-9,12-13,15-16H,7,10-11,14,17H2,1-4H3,(H-2,23,24,25,28,29);2*1H.
What are the key properties of trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide?
trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide has a molecular weight of 653.35 g/mol, XLogP of -5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide is sourced from PubChem (CID 159443515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).