2-hept-3-ynylguanidine;sulfuric acid

C8H17N3O4S — CID 88797273

IUPAC2-hept-3-ynylguanidine;sulfuric acid
SMILESCCCC#CCCN=C(N)N.O=S(=O)(O)O
InChIInChI=1S/C8H15N3.H2O4S/c1-2-3-4-5-6-7-11-8(9)10;1-5(2,3)4/h2-3,6-7H2,1H3,(H4,9,10,11);(H2,1,2,3,4)
InChIKeyCHACIOBVUIQNKZ-UHFFFAOYSA-N
MW251.31 g/mol
LogP-0.20
Rot. Bonds3

About 2-hept-3-ynylguanidine;sulfuric acid

2-hept-3-ynylguanidine;sulfuric acid (PubChem CID 88797273) has the molecular formula C8H17N3O4S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-hept-3-ynylguanidine;sulfuric acid.

Molecular Properties

Compound Name2-hept-3-ynylguanidine;sulfuric acid
PubChem CID88797273
Molecular FormulaC8H17N3O4S
Molecular Weight251.31 g/mol
Exact Mass251.09
IUPAC Name2-hept-3-ynylguanidine;sulfuric acid
SMILESCCCC#CCCN=C(N)N.O=S(=O)(O)O
InChIInChI=1S/C8H15N3.H2O4S/c1-2-3-4-5-6-7-11-8(9)10;1-5(2,3)4/h2-3,6-7H2,1H3,(H4,9,10,11);(H2,1,2,3,4)
InChIKeyCHACIOBVUIQNKZ-UHFFFAOYSA-N
XLogP-0.20
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hept-3-ynylguanidine;sulfuric acid?
The IUPAC name of 2-hept-3-ynylguanidine;sulfuric acid (CID 88797273) is 2-hept-3-ynylguanidine;sulfuric acid.
What is the SMILES notation for 2-hept-3-ynylguanidine;sulfuric acid?
The canonical SMILES for 2-hept-3-ynylguanidine;sulfuric acid is CCCC#CCCN=C(N)N.O=S(=O)(O)O.
What is the InChIKey of 2-hept-3-ynylguanidine;sulfuric acid?
The InChIKey is CHACIOBVUIQNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3.H2O4S/c1-2-3-4-5-6-7-11-8(9)10;1-5(2,3)4/h2-3,6-7H2,1H3,(H4,9,10,11);(H2,1,2,3,4).
What are the key properties of 2-hept-3-ynylguanidine;sulfuric acid?
2-hept-3-ynylguanidine;sulfuric acid has a molecular weight of 251.31 g/mol, XLogP of -0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-3-ynylguanidine;sulfuric acid is sourced from PubChem (CID 88797273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).