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

C35H47N4O3S+ — CID 101343305

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

(2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid (PubChem CID 101343305) has the molecular formula C35H47N4O3S+ and a molecular weight of 603.85 g/mol. Its IUPAC name is (2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid
• PubChem CID: 101343305
• Molecular Formula: C35H47N4O3S+
• Molecular Weight: 603.85 g/mol
• Exact Mass: 603.34
• IUPAC Name: (2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid
• SMILES: CN1C(=Cc2cc[n+](CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C35H46N4O3S/c1-38-31-19-11-12-20-32(31)43-34(38)26-27-22-25-39(30-18-10-9-16-28(27)30)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
• InChIKey: KHOVARZJAFQKJK-LJAQVGFWSA-O
• XLogP: 6.88
• TPSA: 99.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.85
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid (CID 101343305) is (2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid is CN1C(=Cc2cc[n+](CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O)c3ccccc23)Sc2ccccc21.

What is the InChIKey of (2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid?

The InChIKey is KHOVARZJAFQKJK-LJAQVGFWSA-O. The full InChI is InChI=1S/C35H46N4O3S/c1-38-31-19-11-12-20-32(31)43-34(38)26-27-22-25-39(30-18-10-9-16-28(27)30)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-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid?

(2S)-6-amino-2-[11-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid has a molecular weight of 603.85 g/mol, XLogP of 6.88, 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-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoylamino]hexanoic acid is sourced from PubChem (CID 101343305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).