2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide

C34H36IN3O10S — CID 6443687

IUPAC2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide
SMILESCC[n+]1c(/C=C/c2ccc(N(CC(=O)O)CC(=O)O)c(OCCOc3cc(C)ccc3N(CC(=O)O)CC(=O)O)c2)sc2ccccc21.[I-]
InChIInChI=1S/C34H35N3O10S.HI/c1-3-37-26-6-4-5-7-29(26)48-30(37)13-10-23-9-12-25(36(20-33(42)43)21-34(44)45)28(17-23)47-15-14-46-27-16-22(2)8-11-24(27)35(18-31(38)39)19-32(40)41;/h4-13,16-17H,3,14-15,18-21H2,1-2H3,(H3-,38,39,40,41,42,43,44,45);1H
InChIKeyAJICOSVECOHRCM-UHFFFAOYSA-N
MW805.64 g/mol
LogP1.10
Rot. Bonds18

About 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide

2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide (PubChem CID 6443687) has the molecular formula C34H36IN3O10S and a molecular weight of 805.64 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide.

Molecular Properties

Compound Name2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide
PubChem CID6443687
Molecular FormulaC34H36IN3O10S
Molecular Weight805.64 g/mol
Exact Mass805.12
IUPAC Name2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide
SMILESCC[n+]1c(/C=C/c2ccc(N(CC(=O)O)CC(=O)O)c(OCCOc3cc(C)ccc3N(CC(=O)O)CC(=O)O)c2)sc2ccccc21.[I-]
InChIInChI=1S/C34H35N3O10S.HI/c1-3-37-26-6-4-5-7-29(26)48-30(37)13-10-23-9-12-25(36(20-33(42)43)21-34(44)45)28(17-23)47-15-14-46-27-16-22(2)8-11-24(27)35(18-31(38)39)19-32(40)41;/h4-13,16-17H,3,14-15,18-21H2,1-2H3,(H3-,38,39,40,41,42,43,44,45);1H
InChIKeyAJICOSVECOHRCM-UHFFFAOYSA-N
XLogP1.10
TPSA178.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500805.64
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide?
The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide (CID 6443687) is 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide.
What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide?
The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide is CC[n+]1c(/C=C/c2ccc(N(CC(=O)O)CC(=O)O)c(OCCOc3cc(C)ccc3N(CC(=O)O)CC(=O)O)c2)sc2ccccc21.[I-].
What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide?
The InChIKey is AJICOSVECOHRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O10S.HI/c1-3-37-26-6-4-5-7-29(26)48-30(37)13-10-23-9-12-25(36(20-33(42)43)21-34(44)45)28(17-23)47-15-14-46-27-16-22(2)8-11-24(27)35(18-31(38)39)19-32(40)41;/h4-13,16-17H,3,14-15,18-21H2,1-2H3,(H3-,38,39,40,41,42,43,44,45);1H.
What are the key properties of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide?
2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide has a molecular weight of 805.64 g/mol, XLogP of 1.10, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid iodide is sourced from PubChem (CID 6443687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).