3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile

C15H19N5O3 — CID 135528645

IUPAC3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
SMILESCOc1ccc2c(c1)[n+]([O-])c(C#N)c(NCCCN(C)C)[n+]2[O-]
InChIInChI=1S/C15H19N5O3/c1-18(2)8-4-7-17-15-14(10-16)19(21)13-9-11(23-3)5-6-12(13)20(15)22/h5-6,9,17H,4,7-8H2,1-3H3
InChIKeyZDBKXMXOKRSSGI-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.35
Rot. Bonds6

About 3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile

3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile (PubChem CID 135528645) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
PubChem CID135528645
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
SMILESCOc1ccc2c(c1)[n+]([O-])c(C#N)c(NCCCN(C)C)[n+]2[O-]
InChIInChI=1S/C15H19N5O3/c1-18(2)8-4-7-17-15-14(10-16)19(21)13-9-11(23-3)5-6-12(13)20(15)22/h5-6,9,17H,4,7-8H2,1-3H3
InChIKeyZDBKXMXOKRSSGI-UHFFFAOYSA-N
XLogP0.35
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide
CID 135958393
N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)furan-2-carboxamide
CID 135958408
N-(2,4-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82084110
N-[2-(4-methoxyphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 55024417
N-(2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28575908
2-[2-(dimethylamino)ethoxy]-4-methoxybenzonitrile
CID 22996186
N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 106537368
4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile
CID 114001772
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
N-(4-fluoro-2-methoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525122
N-[4-[3-(dimethylamino)propylamino]phenyl]-3,5-dimethoxybenzamide
CID 112981519
6-N-[3-(dimethylamino)propyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112857735

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
The IUPAC name of 3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile (CID 135528645) is 3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile.
What is the SMILES notation for 3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
The canonical SMILES for 3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile is COc1ccc2c(c1)[n+]([O-])c(C#N)c(NCCCN(C)C)[n+]2[O-].
What is the InChIKey of 3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
The InChIKey is ZDBKXMXOKRSSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-18(2)8-4-7-17-15-14(10-16)19(21)13-9-11(23-3)5-6-12(13)20(15)22/h5-6,9,17H,4,7-8H2,1-3H3.
What are the key properties of 3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile has a molecular weight of 317.35 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile is sourced from PubChem (CID 135528645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).