N,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

C22H36ClI2N7O2 — CID 157374245

IUPACN,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine
SMILESC=COCl.CC(=O)N1CCn2cnc(I)c2C1.CCN(CC)CC.Ic1ncn2c1CNCC2
InChIInChI=1S/C8H10IN3O.C6H8IN3.C6H15N.C2H3ClO/c1-6(13)11-2-3-12-5-10-8(9)7(12)4-11;7-6-5-3-8-1-2-10(5)4-9-6;1-4-7(5-2)6-3;1-2-4-3/h5H,2-4H2,1H3;4,8H,1-3H2;4-6H2,1-3H3;2H,1H2
InChIKeyBKDBXVJJZNBMRI-UHFFFAOYSA-N
MW719.84 g/mol
LogP4.09
Rot. Bonds4

About N,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

N,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine (PubChem CID 157374245) has the molecular formula C22H36ClI2N7O2 and a molecular weight of 719.84 g/mol. Its IUPAC name is N,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine.

Molecular Properties

Compound NameN,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine
PubChem CID157374245
Molecular FormulaC22H36ClI2N7O2
Molecular Weight719.84 g/mol
Exact Mass719.07
IUPAC NameN,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine
SMILESC=COCl.CC(=O)N1CCn2cnc(I)c2C1.CCN(CC)CC.Ic1ncn2c1CNCC2
InChIInChI=1S/C8H10IN3O.C6H8IN3.C6H15N.C2H3ClO/c1-6(13)11-2-3-12-5-10-8(9)7(12)4-11;7-6-5-3-8-1-2-10(5)4-9-6;1-4-7(5-2)6-3;1-2-4-3/h5H,2-4H2,1H3;4,8H,1-3H2;4-6H2,1-3H3;2H,1H2
InChIKeyBKDBXVJJZNBMRI-UHFFFAOYSA-N
XLogP4.09
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.84
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine?
The IUPAC name of N,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine (CID 157374245) is N,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine.
What is the SMILES notation for N,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine?
The canonical SMILES for N,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine is C=COCl.CC(=O)N1CCn2cnc(I)c2C1.CCN(CC)CC.Ic1ncn2c1CNCC2.
What is the InChIKey of N,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine?
The InChIKey is BKDBXVJJZNBMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3O.C6H8IN3.C6H15N.C2H3ClO/c1-6(13)11-2-3-12-5-10-8(9)7(12)4-11;7-6-5-3-8-1-2-10(5)4-9-6;1-4-7(5-2)6-3;1-2-4-3/h5H,2-4H2,1H3;4,8H,1-3H2;4-6H2,1-3H3;2H,1H2.
What are the key properties of N,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine?
N,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine has a molecular weight of 719.84 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;ethenyl hypochlorite;1-(1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)ethanone;1-iodo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine is sourced from PubChem (CID 157374245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).