1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide

C18H25IN2O — CID 157446671

IUPAC1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide
SMILESCc1ccc(C(=O)CN2CCC[N+]3=C2CCCCC3)cc1.[I-]
InChIInChI=1S/C18H25N2O.HI/c1-15-7-9-16(10-8-15)17(21)14-20-13-5-12-19-11-4-2-3-6-18(19)20;/h7-10H,2-6,11-14H2,1H3;1H/q+1;/p-1
InChIKeyRLSQPOLNQRRJMR-UHFFFAOYSA-M
MW412.32 g/mol
LogP-0.13
Rot. Bonds3

About 1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide

1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide (PubChem CID 157446671) has the molecular formula C18H25IN2O and a molecular weight of 412.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide
PubChem CID157446671
Molecular FormulaC18H25IN2O
Molecular Weight412.32 g/mol
Exact Mass412.10
IUPAC Name1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide
SMILESCc1ccc(C(=O)CN2CCC[N+]3=C2CCCCC3)cc1.[I-]
InChIInChI=1S/C18H25N2O.HI/c1-15-7-9-16(10-8-15)17(21)14-20-13-5-12-19-11-4-2-3-6-18(19)20;/h7-10H,2-6,11-14H2,1H3;1H/q+1;/p-1
InChIKeyRLSQPOLNQRRJMR-UHFFFAOYSA-M
XLogP-0.13
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone
CID 20578741
CID 91007358
CID 91007358
2-(2-iminopyrrolidin-1-yl)-1-(4-methylphenyl)ethanone bromide
CID 21203759
ethane;1-(4-methylphenyl)-2-pyrrolidin-1-ylethanone
CID 156853457
1-(4-methylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 51363194
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid
CID 11217808
1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperidin-2-one
CID 62024658
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone
CID 116635378
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]-2H-imidazol-1-yl]ethanone;hydrobromide
CID 173199117
CID 159380264
CID 159380264
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 3328297
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone
CID 43797011

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide?
The IUPAC name of 1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide (CID 157446671) is 1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide?
The canonical SMILES for 1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide is Cc1ccc(C(=O)CN2CCC[N+]3=C2CCCCC3)cc1.[I-].
What is the InChIKey of 1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide?
The InChIKey is RLSQPOLNQRRJMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25N2O.HI/c1-15-7-9-16(10-8-15)17(21)14-20-13-5-12-19-11-4-2-3-6-18(19)20;/h7-10H,2-6,11-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide?
1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide has a molecular weight of 412.32 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)ethanone iodide is sourced from PubChem (CID 157446671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).