1,2,3-trihexylguanidine

C19H41N3 — CID 173050322

IUPAC1,2,3-trihexylguanidine
SMILESCCCCCCN=C(NCCCCCC)NCCCCCC
InChIInChI=1S/C19H41N3/c1-4-7-10-13-16-20-19(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3,(H2,20,21,22)
InChIKeyPEBAXWWWYWRGAK-UHFFFAOYSA-N
MW311.56 g/mol
LogP5.26
Rot. Bonds15

About 1,2,3-trihexylguanidine

1,2,3-trihexylguanidine (PubChem CID 173050322) has the molecular formula C19H41N3 and a molecular weight of 311.56 g/mol. Its IUPAC name is 1,2,3-trihexylguanidine.

Molecular Properties

Compound Name1,2,3-trihexylguanidine
PubChem CID173050322
Molecular FormulaC19H41N3
Molecular Weight311.56 g/mol
Exact Mass311.33
IUPAC Name1,2,3-trihexylguanidine
SMILESCCCCCCN=C(NCCCCCC)NCCCCCC
InChIInChI=1S/C19H41N3/c1-4-7-10-13-16-20-19(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3,(H2,20,21,22)
InChIKeyPEBAXWWWYWRGAK-UHFFFAOYSA-N
XLogP5.26
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129406
1-amino-3-hexyl-2-propylguanidine
CID 104886641
N,N'-dipentylpentanimidamide
CID 88678498
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
1,2,3-tris(5-methoxypentyl)guanidine
CID 102441761
1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
CID 111385972
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-hexylguanidine
CID 111761467
1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111161746
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-nonylguanidine;hydroiodide
CID 111385956
2-(3-cyclopropylpropyl)-1-ethyl-3-pentylguanidine
CID 111792061
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine
CID 111130454
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-hexylguanidine;hydroiodide
CID 111161396

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihexylguanidine?
The IUPAC name of 1,2,3-trihexylguanidine (CID 173050322) is 1,2,3-trihexylguanidine.
What is the SMILES notation for 1,2,3-trihexylguanidine?
The canonical SMILES for 1,2,3-trihexylguanidine is CCCCCCN=C(NCCCCCC)NCCCCCC.
What is the InChIKey of 1,2,3-trihexylguanidine?
The InChIKey is PEBAXWWWYWRGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N3/c1-4-7-10-13-16-20-19(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3,(H2,20,21,22).
What are the key properties of 1,2,3-trihexylguanidine?
1,2,3-trihexylguanidine has a molecular weight of 311.56 g/mol, XLogP of 5.26, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihexylguanidine is sourced from PubChem (CID 173050322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).