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

C25H44N3O11+ — CID 142755376

IUPAC(2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
SMILESCCn1c[n+](CC)c2ccc(OCCN(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/C25H44N3O11/c1-3-27-14-28(4-2)17-9-15(5-6-16(17)27)39-8-7-26(10-18(31)22(35)24(37)20(33)12-29)11-19(32)23(36)25(38)21(34)13-30/h5-6,9,14,18-25,29-38H,3-4,7-8,10-13H2,1-2H3/q+1/t18-,19-,20+,21+,22+,23+,24+,25+/m0/s1
InChIKeySEPZCBVRUZIPCZ-XZIFBPPASA-N
MW562.64 g/mol
LogP-4.48
Rot. Bonds18

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

(2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol (PubChem CID 142755376) has the molecular formula C25H44N3O11+ and a molecular weight of 562.64 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(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-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
PubChem CID142755376
Molecular FormulaC25H44N3O11+
Molecular Weight562.64 g/mol
Exact Mass562.30
IUPAC Name(2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
SMILESCCn1c[n+](CC)c2ccc(OCCN(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/C25H44N3O11/c1-3-27-14-28(4-2)17-9-15(5-6-16(17)27)39-8-7-26(10-18(31)22(35)24(37)20(33)12-29)11-19(32)23(36)25(38)21(34)13-30/h5-6,9,14,18-25,29-38H,3-4,7-8,10-13H2,1-2H3/q+1/t18-,19-,20+,21+,22+,23+,24+,25+/m0/s1
InChIKeySEPZCBVRUZIPCZ-XZIFBPPASA-N
XLogP-4.48
TPSA223.58 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 5-4.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(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-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(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-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol (CID 142755376) is (2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(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-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(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-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol is CCn1c[n+](CC)c2ccc(OCCN(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-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
The InChIKey is SEPZCBVRUZIPCZ-XZIFBPPASA-N. The full InChI is InChI=1S/C25H44N3O11/c1-3-27-14-28(4-2)17-9-15(5-6-16(17)27)39-8-7-26(10-18(31)22(35)24(37)20(33)12-29)11-19(32)23(36)25(38)21(34)13-30/h5-6,9,14,18-25,29-38H,3-4,7-8,10-13H2,1-2H3/q+1/t18-,19-,20+,21+,22+,23+,24+,25+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol has a molecular weight of 562.64 g/mol, XLogP of -4.48, 18 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 142755376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).