2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine

C35H49N5O6S — CID 136657044

IUPAC2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine
SMILESCCCCCC(CC)Cc1nc(C)c2c(=O)[nH]c(-c3cc([N+](C)(CCc4ccc(OC)c(OC)c4)S(=O)[O-])ccc3OCCC)nn12
InChIInChI=1S/C35H49N5O6S/c1-8-11-12-13-25(10-3)22-32-36-24(4)33-35(41)37-34(38-39(32)33)28-23-27(15-17-29(28)46-20-9-2)40(5,47(42)43)19-18-26-14-16-30(44-6)31(21-26)45-7/h14-17,21,23,25H,8-13,18-20,22H2,1-7H3,(H-,37,38,41,42,43)
InChIKeyWCMSPERQVAVZFT-UHFFFAOYSA-N
MW667.87 g/mol
LogP6.32
Rot. Bonds18

About 2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine

2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine (PubChem CID 136657044) has the molecular formula C35H49N5O6S and a molecular weight of 667.87 g/mol. Its IUPAC name is 2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine.

Molecular Properties

Compound Name2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine
PubChem CID136657044
Molecular FormulaC35H49N5O6S
Molecular Weight667.87 g/mol
Exact Mass667.34
IUPAC Name2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine
SMILESCCCCCC(CC)Cc1nc(C)c2c(=O)[nH]c(-c3cc([N+](C)(CCc4ccc(OC)c(OC)c4)S(=O)[O-])ccc3OCCC)nn12
InChIInChI=1S/C35H49N5O6S/c1-8-11-12-13-25(10-3)22-32-36-24(4)33-35(41)37-34(38-39(32)33)28-23-27(15-17-29(28)46-20-9-2)40(5,47(42)43)19-18-26-14-16-30(44-6)31(21-26)45-7/h14-17,21,23,25H,8-13,18-20,22H2,1-7H3,(H-,37,38,41,42,43)
InChIKeyWCMSPERQVAVZFT-UHFFFAOYSA-N
XLogP6.32
TPSA130.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.87
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine?
The IUPAC name of 2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine (CID 136657044) is 2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine.
What is the SMILES notation for 2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine?
The canonical SMILES for 2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine is CCCCCC(CC)Cc1nc(C)c2c(=O)[nH]c(-c3cc([N+](C)(CCc4ccc(OC)c(OC)c4)S(=O)[O-])ccc3OCCC)nn12.
What is the InChIKey of 2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine?
The InChIKey is WCMSPERQVAVZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O6S/c1-8-11-12-13-25(10-3)22-32-36-24(4)33-35(41)37-34(38-39(32)33)28-23-27(15-17-29(28)46-20-9-2)40(5,47(42)43)19-18-26-14-16-30(44-6)31(21-26)45-7/h14-17,21,23,25H,8-13,18-20,22H2,1-7H3,(H-,37,38,41,42,43).
What are the key properties of 2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine?
2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine has a molecular weight of 667.87 g/mol, XLogP of 6.32, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine is sourced from PubChem (CID 136657044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).