(2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride

C14H34Cl2N2O10 — CID 139580803

IUPAC(2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride
SMILESCl.Cl.NCCN(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
InChIInChI=1S/C14H32N2O10.2ClH/c15-1-2-16(3-7(19)11(23)13(25)9(21)5-17)4-8(20)12(24)14(26)10(22)6-18;;/h7-14,17-26H,1-6,15H2;2*1H/t7-,8-,9+,10+,11+,12+,13+,14+;;/m0../s1
InChIKeyDLRIOQCRHRYWOE-HIIUJFRBSA-N
MW461.34 g/mol
LogP-6.04
Rot. Bonds14

About (2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride

(2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride (PubChem CID 139580803) has the molecular formula C14H34Cl2N2O10 and a molecular weight of 461.34 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride
PubChem CID139580803
Molecular FormulaC14H34Cl2N2O10
Molecular Weight461.34 g/mol
Exact Mass460.16
IUPAC Name(2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride
SMILESCl.Cl.NCCN(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
InChIInChI=1S/C14H32N2O10.2ClH/c15-1-2-16(3-7(19)11(23)13(25)9(21)5-17)4-8(20)12(24)14(26)10(22)6-18;;/h7-14,17-26H,1-6,15H2;2*1H/t7-,8-,9+,10+,11+,12+,13+,14+;;/m0../s1
InChIKeyDLRIOQCRHRYWOE-HIIUJFRBSA-N
XLogP-6.04
TPSA231.56 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500461.34
LogP ≤ 5-6.04
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride with MolForge

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Related Compounds

(2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 139581090
6-[3-aminopropyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol
CID 139581095
(2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol
CID 118385579
(2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 122500972
6-(dimethylamino)hexane-1,2,3,4,5-pentol;ethane
CID 171505184
(2R,3R,4R,5S)-6-(dimethylamino)hexane-1,2,3,4,5-pentol;hydrochloride
CID 169438924
heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol
CID 101236123
2-[carboxymethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid
CID 4083060

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride?
The IUPAC name of (2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride (CID 139580803) is (2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride.
What is the SMILES notation for (2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride?
The canonical SMILES for (2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride is Cl.Cl.NCCN(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.
What is the InChIKey of (2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride?
The InChIKey is DLRIOQCRHRYWOE-HIIUJFRBSA-N. The full InChI is InChI=1S/C14H32N2O10.2ClH/c15-1-2-16(3-7(19)11(23)13(25)9(21)5-17)4-8(20)12(24)14(26)10(22)6-18;;/h7-14,17-26H,1-6,15H2;2*1H/t7-,8-,9+,10+,11+,12+,13+,14+;;/m0../s1.
What are the key properties of (2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride?
(2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride has a molecular weight of 461.34 g/mol, XLogP of -6.04, 14 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride is sourced from PubChem (CID 139580803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).