[bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium

C6H15ClN3O4+ — CID 118244249

IUPAC[bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium
SMILESCC(Cl)ON[N+](=O)N(CCO)CCO
InChIInChI=1S/C6H15ClN3O4/c1-6(7)14-8-10(13)9(2-4-11)3-5-12/h6,11-12H,2-5H2,1H3,(H,8,13)/q+1
InChIKeyCQZSROCLOHARQI-UHFFFAOYSA-N
MW228.66 g/mol
LogP-1.01
Rot. Bonds8

About [bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium

[bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium (PubChem CID 118244249) has the molecular formula C6H15ClN3O4+ and a molecular weight of 228.66 g/mol. Its IUPAC name is [bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium.

Molecular Properties

Compound Name[bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium
PubChem CID118244249
Molecular FormulaC6H15ClN3O4+
Molecular Weight228.66 g/mol
Exact Mass228.07
IUPAC Name[bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium
SMILESCC(Cl)ON[N+](=O)N(CCO)CCO
InChIInChI=1S/C6H15ClN3O4/c1-6(7)14-8-10(13)9(2-4-11)3-5-12/h6,11-12H,2-5H2,1H3,(H,8,13)/q+1
InChIKeyCQZSROCLOHARQI-UHFFFAOYSA-N
XLogP-1.01
TPSA85.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-hydroxyethyl)nitramide;azide;dinitrate
CID 158150352
N-butyl-N-(2-hydroxyethyl)nitramide
CID 15403519
N-(2-hydroxyethyl)-N-methylnitramide;nitric acid
CID 23619411
methyl N-(2-hydroxyethyl)-N-methylcarbamate
CID 568300
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;nitrate
CID 159119713
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 54994879
2-methylpropyl N,N-bis(2-hydroxyethyl)carbamate
CID 61233456
1-chloroethyl N-ethyl-N-propan-2-ylcarbamate
CID 86696296
methyl 3-[ethyl(2-hydroxyethyl)amino]-2-methylbutanoate
CID 79407611
dihydroxy(oxo)phosphanium;2-[methyl(propan-2-yl)amino]ethanol
CID 22160999
4-hydroxybutan-2-yl nitrate
CID 122699892
2-[ethyl(2-hydroxyethyl)amino]-N,N-dimethylpropanamide
CID 60686110

Frequently Asked Questions

What is the IUPAC name of [bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium?
The IUPAC name of [bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium (CID 118244249) is [bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium.
What is the SMILES notation for [bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium?
The canonical SMILES for [bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium is CC(Cl)ON[N+](=O)N(CCO)CCO.
What is the InChIKey of [bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium?
The InChIKey is CQZSROCLOHARQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15ClN3O4/c1-6(7)14-8-10(13)9(2-4-11)3-5-12/h6,11-12H,2-5H2,1H3,(H,8,13)/q+1.
What are the key properties of [bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium?
[bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium has a molecular weight of 228.66 g/mol, XLogP of -1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-hydroxyethyl)amino]-(1-chloroethoxyamino)-oxoazanium is sourced from PubChem (CID 118244249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).