2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid

C19H26N4O4S — CID 90450910

IUPAC2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
SMILESCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(N=C=S)cc2)C1
InChIInChI=1S/C19H26N4O4S/c1-21-6-7-22(12-18(24)25)8-9-23(13-19(26)27)17(11-21)10-15-2-4-16(5-3-15)20-14-28/h2-5,17H,6-13H2,1H3,(H,24,25)(H,26,27)
InChIKeyFCQPSWKHOBYEHB-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.05
Rot. Bonds7

About 2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 90450910) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
PubChem CID90450910
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
SMILESCN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(N=C=S)cc2)C1
InChIInChI=1S/C19H26N4O4S/c1-21-6-7-22(12-18(24)25)8-9-23(13-19(26)27)17(11-21)10-15-2-4-16(5-3-15)20-14-28/h2-5,17H,6-13H2,1H3,(H,24,25)(H,26,27)
InChIKeyFCQPSWKHOBYEHB-UHFFFAOYSA-N
XLogP1.05
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid (CID 90450910) is 2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid is CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(N=C=S)cc2)C1.
What is the InChIKey of 2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is FCQPSWKHOBYEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-21-6-7-22(12-18(24)25)8-9-23(13-19(26)27)17(11-21)10-15-2-4-16(5-3-15)20-14-28/h2-5,17H,6-13H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 406.51 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 90450910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).