4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)

C20H28N4O8S2 — CID 6433163

IUPAC4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
SMILESO=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(/C=C/c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C16H16N4.2C2H6O4S/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;2*3-1-2-7(4,5)6/h1-10H,(H3,17,18)(H3,19,20);2*3H,1-2H2,(H,4,5,6)/b2-1+;;
InChIKeyDXBSRDIXJYTKNV-SEPHDYHBSA-N
MW516.60 g/mol
LogP0.16
Rot. Bonds8

About 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)

4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) (PubChem CID 6433163) has the molecular formula C20H28N4O8S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid).

Molecular Properties

Compound Name4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
PubChem CID6433163
Molecular FormulaC20H28N4O8S2
Molecular Weight516.60 g/mol
Exact Mass516.13
IUPAC Name4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
SMILESO=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(/C=C/c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C16H16N4.2C2H6O4S/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;2*3-1-2-7(4,5)6/h1-10H,(H3,17,18)(H3,19,20);2*3H,1-2H2,(H,4,5,6)/b2-1+;;
InChIKeyDXBSRDIXJYTKNV-SEPHDYHBSA-N
XLogP0.16
TPSA248.94 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 50.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloroprop-1-enyl)benzenecarboximidamide
CID 169477282
3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
3-amino-4-[(Z)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide
CID 24846143
4-[(Z)-2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide
CID 135923501
4-[(Z)-2-(4-carbamimidoylphenyl)ethenyl]-3-methylbenzenecarboximidamide;dihydrochloride
CID 24846159
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid
CID 174049165
4-(sulfamoylamino)benzenecarboximidamide
CID 114959670
7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide
CID 140980494
4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid
CID 18991679
4-(hydroxymethyl)benzenecarboximidamide;hydrochloride
CID 15597453
3-bromo-2-[3-(2-bromo-6-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
CID 23367669
amino 2-hydroxyethanesulfonate;4-[8-[3,5-bis[8-(4-carbamimidoylphenoxy)octoxy]phenoxy]octoxy]benzenecarboximidamide;tris(2-hydroxyethanesulfonic acid);methyl 4-[8-[3,5-bis[8-[4-(C-ethoxycarbonimidoyl)phenoxy]octoxy]phenoxy]octoxy]benzenecarboximidate
CID 160746615

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
The IUPAC name of 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) (CID 6433163) is 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid).
What is the SMILES notation for 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
The canonical SMILES for 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) is O=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(/C=C/c2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
The InChIKey is DXBSRDIXJYTKNV-SEPHDYHBSA-N. The full InChI is InChI=1S/C16H16N4.2C2H6O4S/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20;2*3-1-2-7(4,5)6/h1-10H,(H3,17,18)(H3,19,20);2*3H,1-2H2,(H,4,5,6)/b2-1+;;.
What are the key properties of 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) has a molecular weight of 516.60 g/mol, XLogP of 0.16, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) is sourced from PubChem (CID 6433163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).