[4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium

C16H24N3O3+ — CID 21307410

IUPAC[4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium
SMILESCCCCC(CC)COc1cc(N(C=O)C=O)ccc1N=[NH2+]
InChIInChI=1S/C16H23N3O3/c1-3-5-6-13(4-2)10-22-16-9-14(19(11-20)12-21)7-8-15(16)18-17/h7-9,11-13,17H,3-6,10H2,1-2H3/p+1
InChIKeyCUUMQRJNCJKNFU-UHFFFAOYSA-O
MW306.39 g/mol
LogP2.24
Rot. Bonds11

About [4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium

[4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium (PubChem CID 21307410) has the molecular formula C16H24N3O3+ and a molecular weight of 306.39 g/mol. Its IUPAC name is [4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium.

Molecular Properties

Compound Name[4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium
PubChem CID21307410
Molecular FormulaC16H24N3O3+
Molecular Weight306.39 g/mol
Exact Mass306.18
IUPAC Name[4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium
SMILESCCCCC(CC)COc1cc(N(C=O)C=O)ccc1N=[NH2+]
InChIInChI=1S/C16H23N3O3/c1-3-5-6-13(4-2)10-22-16-9-14(19(11-20)12-21)7-8-15(16)18-17/h7-9,11-13,17H,3-6,10H2,1-2H3/p+1
InChIKeyCUUMQRJNCJKNFU-UHFFFAOYSA-O
XLogP2.24
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylhexoxy)-N-(4-methylphenyl)formamide
CID 174572163
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-[[4-[(2,4-dinitrophenyl)diazenyl]-2,5-bis(2-ethylhexoxy)phenyl]diazenyl]-N-(2-ethylhexyl)-N,3-dimethylaniline
CID 157402908
4-[(E)-2-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]-2,5-bis(2-ethylhexoxy)phenyl]ethenyl]-N,N-bis(4-bromophenyl)aniline
CID 59629901
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
CID 5479081
1-(2-ethylhexoxy)-2-iodobenzene
CID 63531465
4-[2-[2-(2-ethylhexoxy)-5-methoxyphenyl]ethenyl]-N,N-diphenylaniline
CID 174488589
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352

Frequently Asked Questions

What is the IUPAC name of [4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium?
The IUPAC name of [4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium (CID 21307410) is [4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium.
What is the SMILES notation for [4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium?
The canonical SMILES for [4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium is CCCCC(CC)COc1cc(N(C=O)C=O)ccc1N=[NH2+].
What is the InChIKey of [4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium?
The InChIKey is CUUMQRJNCJKNFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N3O3/c1-3-5-6-13(4-2)10-22-16-9-14(19(11-20)12-21)7-8-15(16)18-17/h7-9,11-13,17H,3-6,10H2,1-2H3/p+1.
What are the key properties of [4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium?
[4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium has a molecular weight of 306.39 g/mol, XLogP of 2.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diformylamino)-2-(2-ethylhexoxy)phenyl]iminoazanium is sourced from PubChem (CID 21307410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).