2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine

C17H20N4O4-2 — CID 20831252

IUPAC2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine
SMILESCC1=C2CCCC2=C/C(=N/Nc2ccc(N([O-])[O-])cc2N(O)O)CC1
InChIInChI=1S/C17H20N4O4/c1-11-5-6-13(9-12-3-2-4-15(11)12)18-19-16-8-7-14(20(22)23)10-17(16)21(24)25/h7-10,19,24-25H,2-6H2,1H3/q-2/b18-13+
InChIKeyDYWQMVIROUUUMP-QGOAFFKASA-N
MW344.37 g/mol
LogP4.06
Rot. Bonds4

About 2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine

2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine (PubChem CID 20831252) has the molecular formula C17H20N4O4-2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine.

Molecular Properties

Compound Name2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine
PubChem CID20831252
Molecular FormulaC17H20N4O4-2
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine
SMILESCC1=C2CCCC2=C/C(=N/Nc2ccc(N([O-])[O-])cc2N(O)O)CC1
InChIInChI=1S/C17H20N4O4/c1-11-5-6-13(9-12-3-2-4-15(11)12)18-19-16-8-7-14(20(22)23)10-17(16)21(24)25/h7-10,19,24-25H,2-6H2,1H3/q-2/b18-13+
InChIKeyDYWQMVIROUUUMP-QGOAFFKASA-N
XLogP4.06
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine with MolForge

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Related Compounds

1-N-[(2-ethylcyclohexen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 163163694
2-N,2-N-dihydroxy-1-N-(2-methylprop-2-enylideneamino)-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 163172164
(4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
CID 20834114
[(1R,5R)-2-[[2,4-bis(dihydroxyamino)phenyl]hydrazinylidene]-5-methylcyclopentyl]methanol
CID 163167528
N-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide
CID 163154528
1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 163149932
N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide
CID 21157423
N-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]-2,2,2-trifluoroacetamide
CID 163147693
4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163164042
4-[(1R,2S)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]ethyl]phenyl]ethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163166263
methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate
CID 163150868
1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea
CID 135856113

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine?
The IUPAC name of 2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine (CID 20831252) is 2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine.
What is the SMILES notation for 2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine?
The canonical SMILES for 2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine is CC1=C2CCCC2=C/C(=N/Nc2ccc(N([O-])[O-])cc2N(O)O)CC1.
What is the InChIKey of 2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine?
The InChIKey is DYWQMVIROUUUMP-QGOAFFKASA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11-5-6-13(9-12-3-2-4-15(11)12)18-19-16-8-7-14(20(22)23)10-17(16)21(24)25/h7-10,19,24-25H,2-6H2,1H3/q-2/b18-13+.
What are the key properties of 2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine?
2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine has a molecular weight of 344.37 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine is sourced from PubChem (CID 20831252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).