(2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol

C13H30N2O4 — CID 118385579

IUPAC(2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol
SMILESCCCCCCN(CCN)C[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C13H30N2O4/c1-2-3-4-5-7-15(8-6-14)9-11(17)13(19)12(18)10-16/h11-13,16-19H,2-10,14H2,1H3/t11-,12+,13+/m0/s1
InChIKeyFZPGMQKDEKUHSB-YNEHKIRRSA-N
MW278.39 g/mol
LogP-1.10
Rot. Bonds12

About (2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol

(2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol (PubChem CID 118385579) has the molecular formula C13H30N2O4 and a molecular weight of 278.39 g/mol. Its IUPAC name is (2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol
PubChem CID118385579
Molecular FormulaC13H30N2O4
Molecular Weight278.39 g/mol
Exact Mass278.22
IUPAC Name(2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol
SMILESCCCCCCN(CCN)C[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C13H30N2O4/c1-2-3-4-5-7-15(8-6-14)9-11(17)13(19)12(18)10-16/h11-13,16-19H,2-10,14H2,1H3/t11-,12+,13+/m0/s1
InChIKeyFZPGMQKDEKUHSB-YNEHKIRRSA-N
XLogP-1.10
TPSA110.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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,3S,4R,5R)-6-[dodecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10316673
(2R,3S,4R,5R)-6-[heptadecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10478004
6-[methyl(undecyl)amino]hexane-1,2,3,4,5-pentol
CID 72549336
N'-(2-aminoethyl)-N'-hexylethane-1,2-diamine
CID 62923108
2-(dioctylamino)ethane-1,1-diol
CID 87744502
1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
CID 59095622
1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
CID 71359787
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol?
The IUPAC name of (2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol (CID 118385579) is (2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol is CCCCCCN(CCN)C[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol?
The InChIKey is FZPGMQKDEKUHSB-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H30N2O4/c1-2-3-4-5-7-15(8-6-14)9-11(17)13(19)12(18)10-16/h11-13,16-19H,2-10,14H2,1H3/t11-,12+,13+/m0/s1.
What are the key properties of (2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol?
(2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol has a molecular weight of 278.39 g/mol, XLogP of -1.10, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol is sourced from PubChem (CID 118385579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).