1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide

C4H13N5O2 — CID 163652190

IUPAC1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide
SMILESCC(N)[N+]([O-])(O)C(N)=C(N)N
InChIInChI=1S/C4H13N5O2/c1-2(5)9(10,11)4(8)3(6)7/h2,10H,5-8H2,1H3
InChIKeyINDDAPNHKICTAV-UHFFFAOYSA-N
MW163.18 g/mol
LogP-2.00
Rot. Bonds2

About 1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide

1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide (PubChem CID 163652190) has the molecular formula C4H13N5O2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide.

Molecular Properties

Compound Name1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide
PubChem CID163652190
Molecular FormulaC4H13N5O2
Molecular Weight163.18 g/mol
Exact Mass163.11
IUPAC Name1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide
SMILESCC(N)[N+]([O-])(O)C(N)=C(N)N
InChIInChI=1S/C4H13N5O2/c1-2(5)9(10,11)4(8)3(6)7/h2,10H,5-8H2,1H3
InChIKeyINDDAPNHKICTAV-UHFFFAOYSA-N
XLogP-2.00
TPSA147.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 5-2.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide?
The IUPAC name of 1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide (CID 163652190) is 1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide.
What is the SMILES notation for 1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide?
The canonical SMILES for 1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide is CC(N)[N+]([O-])(O)C(N)=C(N)N.
What is the InChIKey of 1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide?
The InChIKey is INDDAPNHKICTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N5O2/c1-2(5)9(10,11)4(8)3(6)7/h2,10H,5-8H2,1H3.
What are the key properties of 1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide?
1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide has a molecular weight of 163.18 g/mol, XLogP of -2.00, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-triamino-N-(1-aminoethyl)-N-hydroxyethenamine oxide is sourced from PubChem (CID 163652190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).