1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine

C5H9N4+ — CID 163746737

IUPAC1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine
SMILESNC1=[N+]=CCCC=NN1
InChIInChI=1S/C5H8N4/c6-5-7-3-1-2-4-8-9-5/h3-4H,1-2H2,(H2,6,9)/p+1/b7-3-,8-4?
InChIKeyNQFTVOLBUBCNNG-VMAKRXLWSA-O
MW125.15 g/mol
LogP-1.19
Rot. Bonds

About 1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine

1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine (PubChem CID 163746737) has the molecular formula C5H9N4+ and a molecular weight of 125.15 g/mol. Its IUPAC name is 1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine.

Molecular Properties

Compound Name1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine
PubChem CID163746737
Molecular FormulaC5H9N4+
Molecular Weight125.15 g/mol
Exact Mass125.08
IUPAC Name1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine
SMILESNC1=[N+]=CCCC=NN1
InChIInChI=1S/C5H8N4/c6-5-7-3-1-2-4-8-9-5/h3-4H,1-2H2,(H2,6,9)/p+1/b7-3-,8-4?
InChIKeyNQFTVOLBUBCNNG-VMAKRXLWSA-O
XLogP-1.19
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(E)-propylideneamino]guanidine
CID 55300365
2-methyl-1-[(E)-2-methylpropylideneamino]guanidine
CID 57589788
2-Methyl-1-(propylideneamino)guanidine
CID 76225515
1-[(E)-ethylideneamino]-2-methylguanidine
CID 89059962
1-[(E)-butylideneamino]-2-methylguanidine
CID 126544491
2-methyl-1-[(E)-pentylideneamino]guanidine
CID 126544495
1-(Butylideneamino)-2-methylguanidine
CID 129017299
2-Methyl-1-(pentylideneamino)guanidine
CID 137354948
1-[(Z)-ethylideneamino]-3-[(E)-ethylideneamino]-2-methylguanidine
CID 146551963
1-[(Z)-ethylideneamino]-2-methylguanidine
CID 154971497
1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]-2-methylguanidine
CID 156139929
2-Cyano-1-(3,4-dihydropyrazol-2-yl)guanidine
CID 174873885

Frequently Asked Questions

What is the IUPAC name of 1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine?
The IUPAC name of 1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine (CID 163746737) is 1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine.
What is the SMILES notation for 1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine?
The canonical SMILES for 1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine is NC1=[N+]=CCCC=NN1.
What is the InChIKey of 1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine?
The InChIKey is NQFTVOLBUBCNNG-VMAKRXLWSA-O. The full InChI is InChI=1S/C5H8N4/c6-5-7-3-1-2-4-8-9-5/h3-4H,1-2H2,(H2,6,9)/p+1/b7-3-,8-4?.
What are the key properties of 1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine?
1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine has a molecular weight of 125.15 g/mol, XLogP of -1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaza-4-azoniacycloocta-3,4,8-trien-3-amine is sourced from PubChem (CID 163746737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).