8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one

C30H38N15O10+ — CID 160911287

IUPAC8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESCCOCCOCCC(=O)c1ncn2c(=O)n(C)nnc12.Cn1nnc2c(C(=O)CCOCCOCCC(=O)c3[nH+]cn4c(=O)n(C)nnc34)ncn2c1=O
InChIInChI=1S/C18H20N10O6.C12H17N5O4/c1-25-17(31)27-9-19-13(15(27)21-23-25)11(29)3-5-33-7-8-34-6-4-12(30)14-16-22-24-26(2)18(32)28(16)10-20-14;1-3-20-6-7-21-5-4-9(18)10-11-14-15-16(2)12(19)17(11)8-13-10/h9-10H,3-8H2,1-2H3;8H,3-7H2,1-2H3/p+1
InChIKeyQTKQWDPYQITPKN-UHFFFAOYSA-O
MW768.73 g/mol
LogP-3.29
Rot. Bonds19

About 8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one

8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (PubChem CID 160911287) has the molecular formula C30H38N15O10+ and a molecular weight of 768.73 g/mol. Its IUPAC name is 8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one.

Molecular Properties

Compound Name8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
PubChem CID160911287
Molecular FormulaC30H38N15O10+
Molecular Weight768.73 g/mol
Exact Mass768.29
IUPAC Name8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESCCOCCOCCC(=O)c1ncn2c(=O)n(C)nnc12.Cn1nnc2c(C(=O)CCOCCOCCC(=O)c3[nH+]cn4c(=O)n(C)nnc34)ncn2c1=O
InChIInChI=1S/C18H20N10O6.C12H17N5O4/c1-25-17(31)27-9-19-13(15(27)21-23-25)11(29)3-5-33-7-8-34-6-4-12(30)14-16-22-24-26(2)18(32)28(16)10-20-14;1-3-20-6-7-21-5-4-9(18)10-11-14-15-16(2)12(19)17(11)8-13-10/h9-10H,3-8H2,1-2H3;8H,3-7H2,1-2H3/p+1
InChIKeyQTKQWDPYQITPKN-UHFFFAOYSA-O
XLogP-3.29
TPSA284.62 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.73
LogP ≤ 5-3.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one with MolForge

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Related Compounds

8-acetyl-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 58608838
3-methyl-N-[[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]methyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 10763498
3-methyl-4-oxoimidazo[5,1-d](611C)[1,2,3,5]tetrazine-8-carboxamide
CID 10954410
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-carboxamide
CID 135903528
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;hydrate
CID 69172078
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide
CID 3352880
N-(iodomethyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 178130242
3-methyl-N-(2-methylpropyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 21080156
3-methyl-N-nonyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 166960747
6-methylheptyl 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 11709309
3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 148722507
(2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 170243001

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The IUPAC name of 8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (CID 160911287) is 8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one.
What is the SMILES notation for 8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The canonical SMILES for 8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is CCOCCOCCC(=O)c1ncn2c(=O)n(C)nnc12.Cn1nnc2c(C(=O)CCOCCOCCC(=O)c3[nH+]cn4c(=O)n(C)nnc34)ncn2c1=O.
What is the InChIKey of 8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The InChIKey is QTKQWDPYQITPKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N10O6.C12H17N5O4/c1-25-17(31)27-9-19-13(15(27)21-23-25)11(29)3-5-33-7-8-34-6-4-12(30)14-16-22-24-26(2)18(32)28(16)10-20-14;1-3-20-6-7-21-5-4-9(18)10-11-14-15-16(2)12(19)17(11)8-13-10/h9-10H,3-8H2,1-2H3;8H,3-7H2,1-2H3/p+1.
What are the key properties of 8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one has a molecular weight of 768.73 g/mol, XLogP of -3.29, 19 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-ethoxyethoxy)propanoyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-methyl-8-[3-[2-[3-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-7-ium-8-yl)-3-oxopropoxy]ethoxy]propanoyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is sourced from PubChem (CID 160911287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).