2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine

C32H43N3O — CID 25020463

IUPAC2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine
SMILESCCCCCCCCN/C(=N\C)NCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H43N3O/c1-3-4-5-6-7-17-25-34-31(33-2)35-26-18-27-36-32(28-19-11-8-12-20-28,29-21-13-9-14-22-29)30-23-15-10-16-24-30/h8-16,19-24H,3-7,17-18,25-27H2,1-2H3,(H2,33,34,35)
InChIKeyKEAJKTZPOVPHGO-UHFFFAOYSA-N
MW485.72 g/mol
LogP6.91
Rot. Bonds15

About 2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine

2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine (PubChem CID 25020463) has the molecular formula C32H43N3O and a molecular weight of 485.72 g/mol. Its IUPAC name is 2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine
PubChem CID25020463
Molecular FormulaC32H43N3O
Molecular Weight485.72 g/mol
Exact Mass485.34
IUPAC Name2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine
SMILESCCCCCCCCN/C(=N\C)NCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H43N3O/c1-3-4-5-6-7-17-25-34-31(33-2)35-26-18-27-36-32(28-19-11-8-12-20-28,29-21-13-9-14-22-29)30-23-15-10-16-24-30/h8-16,19-24H,3-7,17-18,25-27H2,1-2H3,(H2,33,34,35)
InChIKeyKEAJKTZPOVPHGO-UHFFFAOYSA-N
XLogP6.91
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.72
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(3-trityloxypropyl)guanidine
CID 141146034
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111128572
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
1-hexyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948974
2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine
CID 111787907
1-hexyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111835312
1-trityloxytetradecan-3-ol
CID 71342983
(3R)-1-trityloxytetradecan-3-ol
CID 15104977
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine
CID 111161505

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine?
The IUPAC name of 2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine (CID 25020463) is 2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine.
What is the SMILES notation for 2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine?
The canonical SMILES for 2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine is CCCCCCCCN/C(=N\C)NCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine?
The InChIKey is KEAJKTZPOVPHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O/c1-3-4-5-6-7-17-25-34-31(33-2)35-26-18-27-36-32(28-19-11-8-12-20-28,29-21-13-9-14-22-29)30-23-15-10-16-24-30/h8-16,19-24H,3-7,17-18,25-27H2,1-2H3,(H2,33,34,35).
What are the key properties of 2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine?
2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine has a molecular weight of 485.72 g/mol, XLogP of 6.91, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-octyl-3-(3-trityloxypropyl)guanidine is sourced from PubChem (CID 25020463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).