2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid

C10H25N4O4S+ — CID 170842953

IUPAC2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid
SMILESNC(N)=[NH+]CCN1CCCCCCC1.O=S(=O)(O)O
InChIInChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)/p+1
InChIKeyYUFWAVFNITUSHI-UHFFFAOYSA-O
MW297.40 g/mol
LogP-2.05
Rot. Bonds3

About 2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid

2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid (PubChem CID 170842953) has the molecular formula C10H25N4O4S+ and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid.

Molecular Properties

Compound Name2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid
PubChem CID170842953
Molecular FormulaC10H25N4O4S+
Molecular Weight297.40 g/mol
Exact Mass297.16
IUPAC Name2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid
SMILESNC(N)=[NH+]CCN1CCCCCCC1.O=S(=O)(O)O
InChIInChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)/p+1
InChIKeyYUFWAVFNITUSHI-UHFFFAOYSA-O
XLogP-2.05
TPSA143.85 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 5-2.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid?
The IUPAC name of 2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid (CID 170842953) is 2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid.
What is the SMILES notation for 2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid?
The canonical SMILES for 2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid is NC(N)=[NH+]CCN1CCCCCCC1.O=S(=O)(O)O.
What is the InChIKey of 2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid?
The InChIKey is YUFWAVFNITUSHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)/p+1.
What are the key properties of 2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid?
2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid has a molecular weight of 297.40 g/mol, XLogP of -2.05, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)ethyl-(diaminomethylidene)azanium;sulfuric acid is sourced from PubChem (CID 170842953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).