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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide

C46H66N7O15S+ — CID 100986703

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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide

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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide (PubChem CID 100986703) has the molecular formula C46H66N7O15S+ and a molecular weight of 989.13 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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide.

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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide
• PubChem CID: 100986703
• Molecular Formula: C46H66N7O15S+
• Molecular Weight: 989.13 g/mol
• Exact Mass: 988.43
• 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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide
• SMILES: CN1C(=Cc2cc[n+](CCCCC(=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/C46H65N7O15S/c1-52-26-10-4-5-11-30(26)69-32(52)16-21-13-15-53(25-9-3-2-8-22(21)25)14-7-6-12-31(56)51-18-27-36(58)38(60)33(49)44(63-27)67-42-29(20-55)65-46(40(42)62)68-43-35(57)23(47)17-24(48)41(43)66-45-34(50)39(61)37(59)28(19-54)64-45/h2-5,8-11,13,15-16,23-24,27-29,33-46,54-55,57-62H,6-7,12,14,17-20,47-50H2,1H3/p+1/t23-,24+,27+,28-,29-,33-,34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+/m1/s1
• InChIKey: SQJPLMRCPKVTNA-XTWWBTMDSA-O
• XLogP: -3.85
• TPSA: 357.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.13
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

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 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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide?

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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide (CID 100986703) 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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide.

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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide?

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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide is CN1C(=Cc2cc[n+](CCCCC(=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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide?

The InChIKey is SQJPLMRCPKVTNA-XTWWBTMDSA-O. The full InChI is InChI=1S/C46H65N7O15S/c1-52-26-10-4-5-11-30(26)69-32(52)16-21-13-15-53(25-9-3-2-8-22(21)25)14-7-6-12-31(56)51-18-27-36(58)38(60)33(49)44(63-27)67-42-29(20-55)65-46(40(42)62)68-43-35(57)23(47)17-24(48)41(43)66-45-34(50)39(61)37(59)28(19-54)64-45/h2-5,8-11,13,15-16,23-24,27-29,33-46,54-55,57-62H,6-7,12,14,17-20,47-50H2,1H3/p+1/t23-,24+,27+,28-,29-,33-,34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+/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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide?

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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide has a molecular weight of 989.13 g/mol, XLogP of -3.85, 16 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]-5-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]pentanamide is sourced from PubChem (CID 100986703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).