(E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid

C16H26NO6PS — CID 150915824

IUPAC(E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid
SMILESC/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)O)CCc1ccccc1CN
InChIInChI=1S/C16H26NO6PS/c1-13(10-11-14-7-3-4-8-15(14)12-17)6-2-5-9-16(24(18,19)20)25(21,22)23/h3-4,6-8,16H,2,5,9-12,17H2,1H3,(H2,18,19,20)(H,21,22,23)/b13-6+
InChIKeyLCYZEXHAYKLLQC-AWNIVKPZSA-N
MW391.43 g/mol
LogP2.59
Rot. Bonds10

About (E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid

(E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid (PubChem CID 150915824) has the molecular formula C16H26NO6PS and a molecular weight of 391.43 g/mol. Its IUPAC name is (E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid
PubChem CID150915824
Molecular FormulaC16H26NO6PS
Molecular Weight391.43 g/mol
Exact Mass391.12
IUPAC Name(E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid
SMILESC/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)O)CCc1ccccc1CN
InChIInChI=1S/C16H26NO6PS/c1-13(10-11-14-7-3-4-8-15(14)12-17)6-2-5-9-16(24(18,19)20)25(21,22)23/h3-4,6-8,16H,2,5,9-12,17H2,1H3,(H2,18,19,20)(H,21,22,23)/b13-6+
InChIKeyLCYZEXHAYKLLQC-AWNIVKPZSA-N
XLogP2.59
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid
CID 54273551
(E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
CID 19705908
tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
CID 174330246
6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid
CID 54110486
(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid
CID 100914126
tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate)
CID 139646050
(E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid
CID 19705773
tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)
CID 139646118
5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol
CID 123865846
(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
CID 19705801
1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
CID 54018313
1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
CID 54163485

Frequently Asked Questions

What is the IUPAC name of (E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid?
The IUPAC name of (E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid (CID 150915824) is (E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid.
What is the SMILES notation for (E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid?
The canonical SMILES for (E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid is C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)O)CCc1ccccc1CN.
What is the InChIKey of (E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid?
The InChIKey is LCYZEXHAYKLLQC-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H26NO6PS/c1-13(10-11-14-7-3-4-8-15(14)12-17)6-2-5-9-16(24(18,19)20)25(21,22)23/h3-4,6-8,16H,2,5,9-12,17H2,1H3,(H2,18,19,20)(H,21,22,23)/b13-6+.
What are the key properties of (E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid?
(E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid has a molecular weight of 391.43 g/mol, XLogP of 2.59, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid is sourced from PubChem (CID 150915824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).