4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid

C38H46N4O10S — CID 174049165

IUPAC4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid
SMILESCOc1cc(O)c(C(=O)C=Cc2ccccc2)c(OC)c1.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H24N4O2.C17H16O4.C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12;3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);3-11,19H,1-2H3;3H,1-2H2,(H,4,5,6)
InChIKeyIYFYPBZMOHCPQG-UHFFFAOYSA-N
MW750.87 g/mol
LogP5.05
Rot. Bonds17

About 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid

4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid (PubChem CID 174049165) has the molecular formula C38H46N4O10S and a molecular weight of 750.87 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid
PubChem CID174049165
Molecular FormulaC38H46N4O10S
Molecular Weight750.87 g/mol
Exact Mass750.29
IUPAC Name4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid
SMILESCOc1cc(O)c(C(=O)C=Cc2ccccc2)c(OC)c1.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H24N4O2.C17H16O4.C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12;3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);3-11,19H,1-2H3;3H,1-2H2,(H,4,5,6)
InChIKeyIYFYPBZMOHCPQG-UHFFFAOYSA-N
XLogP5.05
TPSA248.56 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500750.87
LogP ≤ 55.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid
CID 18991679
4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
CID 6433163
(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one
CID 89141541
methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide
CID 19794921
4-[5-(2,3-dimethoxyphenoxy)pentoxy]benzenecarboximidamide
CID 19794906
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160
(4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 13178457
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-phenylprop-2-en-1-one
CID 25133926
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 174844694
4-[2-(2-methoxyphenoxy)ethoxy]benzenecarboximidamide
CID 61300207
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid?
The IUPAC name of 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid (CID 174049165) is 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid.
What is the SMILES notation for 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid?
The canonical SMILES for 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid is COc1cc(O)c(C(=O)C=Cc2ccccc2)c(OC)c1.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid?
The InChIKey is IYFYPBZMOHCPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.C17H16O4.C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12;3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);3-11,19H,1-2H3;3H,1-2H2,(H,4,5,6).
What are the key properties of 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid?
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid has a molecular weight of 750.87 g/mol, XLogP of 5.05, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 174049165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).