[10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium

C19H21N6O2+ — CID 91384401

IUPAC[10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium
SMILESC=[N+](C)c1cc2c(cc1CC)nc1c(=O)[nH]c(=O)nc-1n2CCCCC#N
InChIInChI=1S/C19H20N6O2/c1-4-12-10-13-15(11-14(12)24(2)3)25(9-7-5-6-8-20)17-16(21-13)18(26)23-19(27)22-17/h10-11H,2,4-7,9H2,1,3H3/p+1
InChIKeyJWJPOIALTXUHFV-UHFFFAOYSA-O
MW365.42 g/mol
LogP1.82
Rot. Bonds6

About [10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium

[10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium (PubChem CID 91384401) has the molecular formula C19H21N6O2+ and a molecular weight of 365.42 g/mol. Its IUPAC name is [10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium
PubChem CID91384401
Molecular FormulaC19H21N6O2+
Molecular Weight365.42 g/mol
Exact Mass365.17
IUPAC Name[10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium
SMILESC=[N+](C)c1cc2c(cc1CC)nc1c(=O)[nH]c(=O)nc-1n2CCCCC#N
InChIInChI=1S/C19H20N6O2/c1-4-12-10-13-15(11-14(12)24(2)3)25(9-7-5-6-8-20)17-16(21-13)18(26)23-19(27)22-17/h10-11H,2,4-7,9H2,1,3H3/p+1
InChIKeyJWJPOIALTXUHFV-UHFFFAOYSA-O
XLogP1.82
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione
CID 91207684
5-(7-methyl-2,4-dioxo-8-propan-2-ylbenzo[g]pteridin-10-yl)pentanoic acid
CID 90878830
7-chloro-8-ethyl-10-(3-phenylpropyl)benzo[g]pteridine-2,4-dione
CID 176777977
6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-N-hydroxyhexanamide
CID 86663571
7,8-dimethyl-10-(4-phenylbutyl)benzo[g]pteridine-2,4-dione
CID 88899590
10-[2-[4,4-dihydroxybutyl(methyl)amino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 91111076
7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid
CID 86663569
7,8-dimethyl-10-[3-(4-methylphenyl)propyl]benzo[g]pteridine-2,4-dione
CID 53492640
8-(dimethylamino)-10-(8-hydroxynon-8-enyl)-7-methylbenzo[g]pteridine-2,4-dione
CID 88580571
10-[5-(2,5-dioxoimidazolidin-1-yl)pentyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 88988617
7-(7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)heptanoic acid
CID 87168225
2-(7-chloro-8-ethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl N-ethylcarbamate
CID 166558310

Frequently Asked Questions

What is the IUPAC name of [10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium?
The IUPAC name of [10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium (CID 91384401) is [10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium.
What is the SMILES notation for [10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium?
The canonical SMILES for [10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium is C=[N+](C)c1cc2c(cc1CC)nc1c(=O)[nH]c(=O)nc-1n2CCCCC#N.
What is the InChIKey of [10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium?
The InChIKey is JWJPOIALTXUHFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N6O2/c1-4-12-10-13-15(11-14(12)24(2)3)25(9-7-5-6-8-20)17-16(21-13)18(26)23-19(27)22-17/h10-11H,2,4-7,9H2,1,3H3/p+1.
What are the key properties of [10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium?
[10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium has a molecular weight of 365.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(4-cyanobutyl)-7-ethyl-2,4-dioxobenzo[g]pteridin-8-yl]-methyl-methylideneazanium is sourced from PubChem (CID 91384401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).