2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide

C28H46IN3O4 — CID 59718836

IUPAC2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C28H45N3O4.HI/c1-28(2,27(34)35-18-17-31(3,4)5)29-25(32)23-19-22-15-11-6-7-12-16-24(22)30(26(23)33)20-21-13-9-8-10-14-21;/h19,21H,6-18,20H2,1-5H3;1H
InChIKeyYMTBXXUSHSTBOO-UHFFFAOYSA-N
MW615.60 g/mol
LogP0.85
Rot. Bonds8

About 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide

2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide (PubChem CID 59718836) has the molecular formula C28H46IN3O4 and a molecular weight of 615.60 g/mol. Its IUPAC name is 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide
PubChem CID59718836
Molecular FormulaC28H46IN3O4
Molecular Weight615.60 g/mol
Exact Mass615.25
IUPAC Name2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C28H45N3O4.HI/c1-28(2,27(34)35-18-17-31(3,4)5)29-25(32)23-19-22-15-11-6-7-12-16-24(22)30(26(23)33)20-21-13-9-8-10-14-21;/h19,21H,6-18,20H2,1-5H3;1H
InChIKeyYMTBXXUSHSTBOO-UHFFFAOYSA-N
XLogP0.85
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.60
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide?
The IUPAC name of 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide (CID 59718836) is 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide?
The canonical SMILES for 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide is CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)OCC[N+](C)(C)C.[I-].
What is the InChIKey of 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide?
The InChIKey is YMTBXXUSHSTBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O4.HI/c1-28(2,27(34)35-18-17-31(3,4)5)29-25(32)23-19-22-15-11-6-7-12-16-24(22)30(26(23)33)20-21-13-9-8-10-14-21;/h19,21H,6-18,20H2,1-5H3;1H.
What are the key properties of 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide?
2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide has a molecular weight of 615.60 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium iodide is sourced from PubChem (CID 59718836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).