(2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid

C35H47N4O3S+ — CID 101343310

IUPAC(2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid
SMILESC[n+]1ccc(C=C2Sc3ccccc3N2CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O)c2ccccc21
InChIInChI=1S/C35H46N4O3S/c1-38-25-22-27(28-16-9-10-18-30(28)38)26-34-39(31-19-11-12-20-32(31)43-34)24-15-7-5-3-2-4-6-8-21-33(40)37-29(35(41)42)17-13-14-23-36/h9-12,16,18-20,22,25-26,29H,2-8,13-15,17,21,23-24,36H2,1H3,(H-,37,40,41,42)/p+1/t29-/m0/s1
InChIKeyZRGMGXVJVIHYAW-LJAQVGFWSA-O
MW603.85 g/mol
LogP6.78
Rot. Bonds18

About (2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid

(2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid (PubChem CID 101343310) has the molecular formula C35H47N4O3S+ and a molecular weight of 603.85 g/mol. Its IUPAC name is (2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid
PubChem CID101343310
Molecular FormulaC35H47N4O3S+
Molecular Weight603.85 g/mol
Exact Mass603.34
IUPAC Name(2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid
SMILESC[n+]1ccc(C=C2Sc3ccccc3N2CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O)c2ccccc21
InChIInChI=1S/C35H46N4O3S/c1-38-25-22-27(28-16-9-10-18-30(28)38)26-34-39(31-19-11-12-20-32(31)43-34)24-15-7-5-3-2-4-6-8-21-33(40)37-29(35(41)42)17-13-14-23-36/h9-12,16,18-20,22,25-26,29H,2-8,13-15,17,21,23-24,36H2,1H3,(H-,37,40,41,42)/p+1/t29-/m0/s1
InChIKeyZRGMGXVJVIHYAW-LJAQVGFWSA-O
XLogP6.78
TPSA99.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.85
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid (CID 101343310) is (2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid is C[n+]1ccc(C=C2Sc3ccccc3N2CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O)c2ccccc21.
What is the InChIKey of (2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid?
The InChIKey is ZRGMGXVJVIHYAW-LJAQVGFWSA-O. The full InChI is InChI=1S/C35H46N4O3S/c1-38-25-22-27(28-16-9-10-18-30(28)38)26-34-39(31-19-11-12-20-32(31)43-34)24-15-7-5-3-2-4-6-8-21-33(40)37-29(35(41)42)17-13-14-23-36/h9-12,16,18-20,22,25-26,29H,2-8,13-15,17,21,23-24,36H2,1H3,(H-,37,40,41,42)/p+1/t29-/m0/s1.
What are the key properties of (2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid?
(2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid has a molecular weight of 603.85 g/mol, XLogP of 6.78, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid is sourced from PubChem (CID 101343310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).