3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide

C35H32N11+ — CID 6297878

IUPAC3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N/N=N/c2ccc3c(c2)c(-c2ccccc2)[n+](CC)c2cc(/N=N/Nc4cccc(/C(N)=N/[H])c4)ccc32)c1
InChIInChI=1S/C35H31N11/c1-2-46-32-21-28(43-45-41-26-13-7-11-24(19-26)35(38)39)15-17-30(32)29-16-14-27(20-31(29)33(46)22-8-4-3-5-9-22)42-44-40-25-12-6-10-23(18-25)34(36)37/h3-21H,2H2,1H3,(H7,36,37,38,39,40,42)/p+1
InChIKeyVRTLWLWXILPSIL-UHFFFAOYSA-O
MW606.72 g/mol
LogP7.76
Rot. Bonds10

About 3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide

3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide (PubChem CID 6297878) has the molecular formula C35H32N11+ and a molecular weight of 606.72 g/mol. Its IUPAC name is 3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide
PubChem CID6297878
Molecular FormulaC35H32N11+
Molecular Weight606.72 g/mol
Exact Mass606.28
IUPAC Name3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N/N=N/c2ccc3c(c2)c(-c2ccccc2)[n+](CC)c2cc(/N=N/Nc4cccc(/C(N)=N/[H])c4)ccc32)c1
InChIInChI=1S/C35H31N11/c1-2-46-32-21-28(43-45-41-26-13-7-11-24(19-26)35(38)39)15-17-30(32)29-16-14-27(20-31(29)33(46)22-8-4-3-5-9-22)42-44-40-25-12-6-10-23(18-25)34(36)37/h3-21H,2H2,1H3,(H7,36,37,38,39,40,42)/p+1
InChIKeyVRTLWLWXILPSIL-UHFFFAOYSA-O
XLogP7.76
TPSA177.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 57.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylanilino)benzenecarboximidamide
CID 173292322
4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide
CID 118687525
4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]-2-methylbenzenecarboximidamide
CID 169205716
4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid
CID 22056928
3-[[(2S)-4-methylpentan-2-yl]amino]benzenecarboximidamide
CID 70078867
3-(3-methylbutylamino)benzenecarboximidamide
CID 70080138
hydrazine;3-[(4-phenoxyphenyl)methylamino]benzenecarboximidamide
CID 142938542
3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide
CID 70081161
3,4-dianilinobenzenecarboximidamide
CID 142296312
N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide
CID 169205703
3-(5-phenyl-1H-pyrrol-2-yl)benzenecarboximidamide
CID 89250354
benzenecarboximidamide;propanoic acid
CID 159833627

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide?
The IUPAC name of 3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide (CID 6297878) is 3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N/N=N/c2ccc3c(c2)c(-c2ccccc2)[n+](CC)c2cc(/N=N/Nc4cccc(/C(N)=N/[H])c4)ccc32)c1.
What is the InChIKey of 3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide?
The InChIKey is VRTLWLWXILPSIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H31N11/c1-2-46-32-21-28(43-45-41-26-13-7-11-24(19-26)35(38)39)15-17-30(32)29-16-14-27(20-31(29)33(46)22-8-4-3-5-9-22)42-44-40-25-12-6-10-23(18-25)34(36)37/h3-21H,2H2,1H3,(H7,36,37,38,39,40,42)/p+1.
What are the key properties of 3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide?
3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide has a molecular weight of 606.72 g/mol, XLogP of 7.76, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide is sourced from PubChem (CID 6297878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).