2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate

C16H26N4O4S-2 — CID 20980716

IUPAC2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate
SMILESNC(N)=NCc1ccccc1CN1CCCCCCC1.O=S(=O)([O-])[O-]
InChIInChI=1S/C16H26N4.H2O4S/c17-16(18)19-12-14-8-4-5-9-15(14)13-20-10-6-2-1-3-7-11-20;1-5(2,3)4/h4-5,8-9H,1-3,6-7,10-13H2,(H4,17,18,19);(H2,1,2,3,4)/p-2
InChIKeySMJIZGHENYCXCJ-UHFFFAOYSA-L
MW370.48 g/mol
LogP0.89
Rot. Bonds4

About 2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate

2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate (PubChem CID 20980716) has the molecular formula C16H26N4O4S-2 and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate.

Molecular Properties

Compound Name2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate
PubChem CID20980716
Molecular FormulaC16H26N4O4S-2
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate
SMILESNC(N)=NCc1ccccc1CN1CCCCCCC1.O=S(=O)([O-])[O-]
InChIInChI=1S/C16H26N4.H2O4S/c17-16(18)19-12-14-8-4-5-9-15(14)13-20-10-6-2-1-3-7-11-20;1-5(2,3)4/h4-5,8-9H,1-3,6-7,10-13H2,(H4,17,18,19);(H2,1,2,3,4)/p-2
InChIKeySMJIZGHENYCXCJ-UHFFFAOYSA-L
XLogP0.89
TPSA147.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111036655
1-cyclopropyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110914065
N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111802643
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110893080
1-[[2-(isocyanatomethyl)phenyl]methyl]piperidine
CID 117332819
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]hydroxylamine
CID 117314853
1-(3-methylphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036631
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111036680
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111036679
N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 110028826
N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110028825

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate?
The IUPAC name of 2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate (CID 20980716) is 2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate.
What is the SMILES notation for 2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate?
The canonical SMILES for 2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate is NC(N)=NCc1ccccc1CN1CCCCCCC1.O=S(=O)([O-])[O-].
What is the InChIKey of 2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate?
The InChIKey is SMJIZGHENYCXCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H26N4.H2O4S/c17-16(18)19-12-14-8-4-5-9-15(14)13-20-10-6-2-1-3-7-11-20;1-5(2,3)4/h4-5,8-9H,1-3,6-7,10-13H2,(H4,17,18,19);(H2,1,2,3,4)/p-2.
What are the key properties of 2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate?
2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate has a molecular weight of 370.48 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate is sourced from PubChem (CID 20980716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).