2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid

C13H29N3O3S — CID 24879509

IUPAC2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid
SMILESCCCCCCCN/C(N)=N/CC1CC1.CS(=O)(=O)O
InChIInChI=1S/C12H25N3.CH4O3S/c1-2-3-4-5-6-9-14-12(13)15-10-11-7-8-11;1-5(2,3)4/h11H,2-10H2,1H3,(H3,13,14,15);1H3,(H,2,3,4)
InChIKeyCHFNOBDQRZQVLE-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.78
Rot. Bonds8

About 2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid

2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid (PubChem CID 24879509) has the molecular formula C13H29N3O3S and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid
PubChem CID24879509
Molecular FormulaC13H29N3O3S
Molecular Weight307.46 g/mol
Exact Mass307.19
IUPAC Name2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid
SMILESCCCCCCCN/C(N)=N/CC1CC1.CS(=O)(=O)O
InChIInChI=1S/C12H25N3.CH4O3S/c1-2-3-4-5-6-9-14-12(13)15-10-11-7-8-11;1-5(2,3)4/h11H,2-10H2,1H3,(H3,13,14,15);1H3,(H,2,3,4)
InChIKeyCHFNOBDQRZQVLE-UHFFFAOYSA-N
XLogP1.78
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.78
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide
CID 109468034
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111081761
2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide
CID 111802035
1-hexyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081768
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081760
1-hexyl-2-(3-methylsulfonylpropyl)guanidine
CID 111067170
1-[3-[7-[3-[[N'-(cycloheptylmethyl)carbamimidoyl]amino]propylamino]heptylamino]propyl]-2-(2-methylheptyl)guanidine
CID 143412154
1-(2-butoxyethyl)-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111075034
2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea
CID 155523273
2-(cyclobutylmethyl)-1-[2-(diethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111804893

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid?
The IUPAC name of 2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid (CID 24879509) is 2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid is CCCCCCCN/C(N)=N/CC1CC1.CS(=O)(=O)O.
What is the InChIKey of 2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid?
The InChIKey is CHFNOBDQRZQVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3.CH4O3S/c1-2-3-4-5-6-9-14-12(13)15-10-11-7-8-11;1-5(2,3)4/h11H,2-10H2,1H3,(H3,13,14,15);1H3,(H,2,3,4).
What are the key properties of 2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid?
2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid has a molecular weight of 307.46 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid is sourced from PubChem (CID 24879509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).