aminomethanol;dihydrate

C98H494N98O100 — CID 173179339

IUPACaminomethanol;dihydrate
SMILESNCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.O.O
InChIInChI=1S/98CH5NO.2H2O/c98*2-1-3;;/h98*3H,1-2H2;2*1H2
InChIKeyGBEKWBLOWNGJCU-UHFFFAOYSA-N
MW4647.62 g/mol
LogP-109.95
Rot. Bonds

About aminomethanol;dihydrate

aminomethanol;dihydrate (PubChem CID 173179339) has the molecular formula C98H494N98O100 and a molecular weight of 4647.62 g/mol. Its IUPAC name is aminomethanol;dihydrate.

Molecular Properties

Compound Nameaminomethanol;dihydrate
PubChem CID173179339
Molecular FormulaC98H494N98O100
Molecular Weight4647.62 g/mol
Exact Mass4645.66
IUPAC Nameaminomethanol;dihydrate
SMILESNCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.O.O
InChIInChI=1S/98CH5NO.2H2O/c98*2-1-3;;/h98*3H,1-2H2;2*1H2
InChIKeyGBEKWBLOWNGJCU-UHFFFAOYSA-N
XLogP-109.95
TPSA4595.50 Ų
H-Bond Donors196
H-Bond Acceptors196
Rotatable Bonds
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004647.62
LogP ≤ 5-109.95
H-Bond Donors ≤ 5196
H-Bond Acceptors ≤ 10196

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminomethanol;dihydrate?
The IUPAC name of aminomethanol;dihydrate (CID 173179339) is aminomethanol;dihydrate.
What is the SMILES notation for aminomethanol;dihydrate?
The canonical SMILES for aminomethanol;dihydrate is NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.NCO.O.O.
What is the InChIKey of aminomethanol;dihydrate?
The InChIKey is GBEKWBLOWNGJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/98CH5NO.2H2O/c98*2-1-3;;/h98*3H,1-2H2;2*1H2.
What are the key properties of aminomethanol;dihydrate?
aminomethanol;dihydrate has a molecular weight of 4647.62 g/mol, XLogP of -109.95, 0 rotatable bonds, 196 hydrogen bond donors, and 196 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethanol;dihydrate is sourced from PubChem (CID 173179339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).