aminomethanol;pentahydrate

C95H485N95O100 — CID 173199147

IUPACaminomethanol;pentahydrate
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.O.O.O.O.O
InChIInChI=1S/95CH5NO.5H2O/c95*2-1-3;;;;;/h95*3H,1-2H2;5*1H2
InChIKeyOLXVXQLPNORPSQ-UHFFFAOYSA-N
MW4560.49 g/mol
LogP-109.11
Rot. Bonds

About aminomethanol;pentahydrate

aminomethanol;pentahydrate (PubChem CID 173199147) has the molecular formula C95H485N95O100 and a molecular weight of 4560.49 g/mol. Its IUPAC name is aminomethanol;pentahydrate.

Molecular Properties

Compound Nameaminomethanol;pentahydrate
PubChem CID173199147
Molecular FormulaC95H485N95O100
Molecular Weight4560.49 g/mol
Exact Mass4558.58
IUPAC Nameaminomethanol;pentahydrate
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.O.O.O.O.O
InChIInChI=1S/95CH5NO.5H2O/c95*2-1-3;;;;;/h95*3H,1-2H2;5*1H2
InChIKeyOLXVXQLPNORPSQ-UHFFFAOYSA-N
XLogP-109.11
TPSA4551.25 Ų
H-Bond Donors190
H-Bond Acceptors190
Rotatable Bonds
Heavy Atoms290
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004560.49
LogP ≤ 5-109.11
H-Bond Donors ≤ 5190
H-Bond Acceptors ≤ 10190

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;pentahydrate?
The IUPAC name of aminomethanol;pentahydrate (CID 173199147) is aminomethanol;pentahydrate.
What is the SMILES notation for aminomethanol;pentahydrate?
The canonical SMILES for aminomethanol;pentahydrate 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.O.O.O.O.O.
What is the InChIKey of aminomethanol;pentahydrate?
The InChIKey is OLXVXQLPNORPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/95CH5NO.5H2O/c95*2-1-3;;;;;/h95*3H,1-2H2;5*1H2.
What are the key properties of aminomethanol;pentahydrate?
aminomethanol;pentahydrate has a molecular weight of 4560.49 g/mol, XLogP of -109.11, 0 rotatable bonds, 190 hydrogen bond donors, and 190 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethanol;pentahydrate is sourced from PubChem (CID 173199147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).