(2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol

C26H46N3O10+ — CID 142755356

IUPAC(2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
SMILESCCn1c[n+](CC)c2ccc(CCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21
InChIInChI=1S/C26H46N3O10/c1-3-28-15-29(4-2)18-10-16(7-8-17(18)28)6-5-9-27(11-19(32)23(36)25(38)21(34)13-30)12-20(33)24(37)26(39)22(35)14-31/h7-8,10,15,19-26,30-39H,3-6,9,11-14H2,1-2H3/q+1/t19-,20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyOHPXGNROEMMWAF-LPKNJJOBSA-N
MW560.67 g/mol
LogP-3.92
Rot. Bonds18

About (2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol (PubChem CID 142755356) has the molecular formula C26H46N3O10+ and a molecular weight of 560.67 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
PubChem CID142755356
Molecular FormulaC26H46N3O10+
Molecular Weight560.67 g/mol
Exact Mass560.32
IUPAC Name(2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
SMILESCCn1c[n+](CC)c2ccc(CCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21
InChIInChI=1S/C26H46N3O10/c1-3-28-15-29(4-2)18-10-16(7-8-17(18)28)6-5-9-27(11-19(32)23(36)25(38)21(34)13-30)12-20(33)24(37)26(39)22(35)14-31/h7-8,10,15,19-26,30-39H,3-6,9,11-14H2,1-2H3/q+1/t19-,20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyOHPXGNROEMMWAF-LPKNJJOBSA-N
XLogP-3.92
TPSA214.35 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 5-3.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol (CID 142755356) is (2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol is CCn1c[n+](CC)c2ccc(CCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21.
What is the InChIKey of (2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
The InChIKey is OHPXGNROEMMWAF-LPKNJJOBSA-N. The full InChI is InChI=1S/C26H46N3O10/c1-3-28-15-29(4-2)18-10-16(7-8-17(18)28)6-5-9-27(11-19(32)23(36)25(38)21(34)13-30)12-20(33)24(37)26(39)22(35)14-31/h7-8,10,15,19-26,30-39H,3-6,9,11-14H2,1-2H3/q+1/t19-,20-,21+,22+,23+,24+,25+,26+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol has a molecular weight of 560.67 g/mol, XLogP of -3.92, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 142755356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).