(1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol

C16H30N4O6 — CID 52937816

IUPAC(1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol
SMILESOCCCCCCCn1cc(CNC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C16H30N4O6/c21-7-5-3-1-2-4-6-20-9-10(18-19-20)8-17-11-12(22)14(24)16(26)15(25)13(11)23/h9,11-17,21-26H,1-8H2/t11?,12-,13+,14+,15-,16?
InChIKeyBDSNJLULQHPZHE-GRPLBRPNSA-N
MW374.44 g/mol
LogP-2.50
Rot. Bonds10

About (1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol

(1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol (PubChem CID 52937816) has the molecular formula C16H30N4O6 and a molecular weight of 374.44 g/mol. Its IUPAC name is (1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol
PubChem CID52937816
Molecular FormulaC16H30N4O6
Molecular Weight374.44 g/mol
Exact Mass374.22
IUPAC Name(1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol
SMILESOCCCCCCCn1cc(CNC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C16H30N4O6/c21-7-5-3-1-2-4-6-20-9-10(18-19-20)8-17-11-12(22)14(24)16(26)15(25)13(11)23/h9,11-17,21-26H,1-8H2/t11?,12-,13+,14+,15-,16?
InChIKeyBDSNJLULQHPZHE-GRPLBRPNSA-N
XLogP-2.50
TPSA164.12 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 5-2.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R,5R,6S)-2-[[1-(10-hydroxydecyl)triazol-4-yl]methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 52937003
3-[4-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]triazol-1-yl]propan-1-ol
CID 79358090
3-[4-[(2-adamantylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268358
6-[4-[(tert-butylamino)methyl]triazol-1-yl]hexan-1-ol
CID 107707372
6-[4-(2-aminoethyl)triazol-1-yl]hexan-1-ol
CID 107706694
6-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]hexan-1-ol
CID 114008894
3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol
CID 66268350
3-[4-[(2-aminoethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268362
N-[(1-octyltriazol-4-yl)methyl]cyclopropanamine
CID 66193005
(1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 46867952
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-N-methylacetamide
CID 66269111
3-[4-[(cyclobutylmethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268921

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol?
The IUPAC name of (1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol (CID 52937816) is (1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol.
What is the SMILES notation for (1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol?
The canonical SMILES for (1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol is OCCCCCCCn1cc(CNC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of (1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol?
The InChIKey is BDSNJLULQHPZHE-GRPLBRPNSA-N. The full InChI is InChI=1S/C16H30N4O6/c21-7-5-3-1-2-4-6-20-9-10(18-19-20)8-17-11-12(22)14(24)16(26)15(25)13(11)23/h9,11-17,21-26H,1-8H2/t11?,12-,13+,14+,15-,16?.
What are the key properties of (1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol?
(1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol has a molecular weight of 374.44 g/mol, XLogP of -2.50, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-6-[[1-(7-hydroxyheptyl)triazol-4-yl]methylamino]cyclohexane-1,2,3,4,5-pentol is sourced from PubChem (CID 52937816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).