N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide

C44H62N7O15S+ — CID 100986701

About N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide

N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide (PubChem CID 100986701) has the molecular formula C44H62N7O15S+ and a molecular weight of 961.08 g/mol. Its IUPAC name is N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide
• PubChem CID: 100986701
• Molecular Formula: C44H62N7O15S+
• Molecular Weight: 961.08 g/mol
• Exact Mass: 960.40
• IUPAC Name: N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide
• SMILES: CN1C(=Cc2cc[n+](CCC(=O)NC[C@@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](N)C[C@H](N)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)O[C@@H]4CO)[C@H](N)[C@@H](O)[C@@H]3O)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C44H61N7O15S/c1-50-24-8-4-5-9-28(24)67-30(50)14-19-10-12-51(23-7-3-2-6-20(19)23)13-11-29(54)49-16-25-34(56)36(58)31(47)42(61-25)65-40-27(18-53)63-44(38(40)60)66-41-33(55)21(45)15-22(46)39(41)64-43-32(48)37(59)35(57)26(17-52)62-43/h2-10,12,14,21-22,25-27,31-44,52-53,55-60H,11,13,15-18,45-48H2,1H3/p+1/t21-,22+,25+,26-,27-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+/m1/s1
• InChIKey: UYZJWAGGQKUABY-MBGYANHOSA-O
• XLogP: -4.63
• TPSA: 357.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.08
LogP ≤ 5	-4.63
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide?

The IUPAC name of N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide (CID 100986701) is N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide.

What is the SMILES notation for N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide?

The canonical SMILES for N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide is CN1C(=Cc2cc[n+](CCC(=O)NC[C@@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](N)C[C@H](N)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)O[C@@H]4CO)[C@H](N)[C@@H](O)[C@@H]3O)c3ccccc23)Sc2ccccc21.

What is the InChIKey of N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide?

The InChIKey is UYZJWAGGQKUABY-MBGYANHOSA-O. The full InChI is InChI=1S/C44H61N7O15S/c1-50-24-8-4-5-9-28(24)67-30(50)14-19-10-12-51(23-7-3-2-6-20(19)23)13-11-29(54)49-16-25-34(56)36(58)31(47)42(61-25)65-40-27(18-53)63-44(38(40)60)66-41-33(55)21(45)15-22(46)39(41)64-43-32(48)37(59)35(57)26(17-52)62-43/h2-10,12,14,21-22,25-27,31-44,52-53,55-60H,11,13,15-18,45-48H2,1H3/p+1/t21-,22+,25+,26-,27-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+/m1/s1.

What are the key properties of N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide?

N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide has a molecular weight of 961.08 g/mol, XLogP of -4.63, 14 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide is sourced from PubChem (CID 100986701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).