diaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium

C7H16N3O5+ — CID 25202575

IUPACdiaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium
SMILESNC(N)=[NH+]C1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1?,2-,3+,4+,5-,6?
InChIKeyLXQDZCCPYLOHOJ-UYSNGIAKSA-O
MW222.22 g/mol
LogP-6.47
Rot. Bonds1

About diaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium

diaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium (PubChem CID 25202575) has the molecular formula C7H16N3O5+ and a molecular weight of 222.22 g/mol. Its IUPAC name is diaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium.

Molecular Properties

Compound Namediaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium
PubChem CID25202575
Molecular FormulaC7H16N3O5+
Molecular Weight222.22 g/mol
Exact Mass222.11
IUPAC Namediaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium
SMILESNC(N)=[NH+]C1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1?,2-,3+,4+,5-,6?
InChIKeyLXQDZCCPYLOHOJ-UYSNGIAKSA-O
XLogP-6.47
TPSA167.16 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.22
LogP ≤ 5-6.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium?
The IUPAC name of diaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium (CID 25202575) is diaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium.
What is the SMILES notation for diaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium?
The canonical SMILES for diaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium is NC(N)=[NH+]C1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of diaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium?
The InChIKey is LXQDZCCPYLOHOJ-UYSNGIAKSA-O. The full InChI is InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1?,2-,3+,4+,5-,6?.
What are the key properties of diaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium?
diaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium has a molecular weight of 222.22 g/mol, XLogP of -6.47, 1 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]azanium is sourced from PubChem (CID 25202575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).