2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium

C9H21N2O5+ — CID 156715787

IUPAC2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium
SMILESCCC(O)C[N+](CCO)(CCO)C[N+](=O)[O-]
InChIInChI=1S/C9H21N2O5/c1-2-9(14)7-11(3-5-12,4-6-13)8-10(15)16/h9,12-14H,2-8H2,1H3/q+1
InChIKeyKRUZVHKVYCCWDJ-UHFFFAOYSA-N
MW237.28 g/mol
LogP-1.21
Rot. Bonds9

About 2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium

2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium (PubChem CID 156715787) has the molecular formula C9H21N2O5+ and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium.

Molecular Properties

Compound Name2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium
PubChem CID156715787
Molecular FormulaC9H21N2O5+
Molecular Weight237.28 g/mol
Exact Mass237.14
IUPAC Name2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium
SMILESCCC(O)C[N+](CCO)(CCO)C[N+](=O)[O-]
InChIInChI=1S/C9H21N2O5/c1-2-9(14)7-11(3-5-12,4-6-13)8-10(15)16/h9,12-14H,2-8H2,1H3/q+1
InChIKeyKRUZVHKVYCCWDJ-UHFFFAOYSA-N
XLogP-1.21
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium?
The IUPAC name of 2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium (CID 156715787) is 2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium.
What is the SMILES notation for 2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium?
The canonical SMILES for 2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium is CCC(O)C[N+](CCO)(CCO)C[N+](=O)[O-].
What is the InChIKey of 2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium?
The InChIKey is KRUZVHKVYCCWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N2O5/c1-2-9(14)7-11(3-5-12,4-6-13)8-10(15)16/h9,12-14H,2-8H2,1H3/q+1.
What are the key properties of 2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium?
2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium has a molecular weight of 237.28 g/mol, XLogP of -1.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl-bis(2-hydroxyethyl)-(nitromethyl)azanium is sourced from PubChem (CID 156715787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).