2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene

C31H53N3Sn — CID 145069542

IUPAC2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene
SMILESCCCC(CC)c1ccccc1.CCCC[Sn](CCC)(CCCC)c1cccc(CN=C(N)N)c1
InChIInChI=1S/C12H18.C8H10N3.2C4H9.C3H7.Sn/c1-3-8-11(4-2)12-9-6-5-7-10-12;9-8(10)11-6-7-4-2-1-3-5-7;2*1-3-4-2;1-3-2;/h5-7,9-11H,3-4,8H2,1-2H3;1-2,4-5H,6H2,(H4,9,10,11);2*1,3-4H2,2H3;1,3H2,2H3;
InChIKeyQTLBBQWQMVDHQI-UHFFFAOYSA-N
MW586.50 g/mol
LogP8.11
Rot. Bonds15

About 2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene

2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene (PubChem CID 145069542) has the molecular formula C31H53N3Sn and a molecular weight of 586.50 g/mol. Its IUPAC name is 2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene.

Molecular Properties

Compound Name2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene
PubChem CID145069542
Molecular FormulaC31H53N3Sn
Molecular Weight586.50 g/mol
Exact Mass587.33
IUPAC Name2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene
SMILESCCCC(CC)c1ccccc1.CCCC[Sn](CCC)(CCCC)c1cccc(CN=C(N)N)c1
InChIInChI=1S/C12H18.C8H10N3.2C4H9.C3H7.Sn/c1-3-8-11(4-2)12-9-6-5-7-10-12;9-8(10)11-6-7-4-2-1-3-5-7;2*1-3-4-2;1-3-2;/h5-7,9-11H,3-4,8H2,1-2H3;1-2,4-5H,6H2,(H4,9,10,11);2*1,3-4H2,2H3;1,3H2,2H3;
InChIKeyQTLBBQWQMVDHQI-UHFFFAOYSA-N
XLogP8.11
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.50
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine
CID 152843735
heptan-3-ylbenzene;methane
CID 159006232
octan-3-ylbenzene
CID 519547
2-[(3-chlorophenyl)methyl]guanidine;hydroiodide
CID 167747614
1-hexan-3-yl-3-phenylmethoxybenzene
CID 91388461
2-butyl-6-phenyloct-2-enamide
CID 140694799
2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110915389
2-[(3-fluorophenyl)methyl]guanidine
CID 14963573
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
2-phenylpentan-1-amine
CID 14321247
(3-octan-4-ylphenyl)methanamine
CID 142098371
2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 110915540

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene?
The IUPAC name of 2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene (CID 145069542) is 2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene.
What is the SMILES notation for 2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene?
The canonical SMILES for 2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene is CCCC(CC)c1ccccc1.CCCC[Sn](CCC)(CCCC)c1cccc(CN=C(N)N)c1.
What is the InChIKey of 2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene?
The InChIKey is QTLBBQWQMVDHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C8H10N3.2C4H9.C3H7.Sn/c1-3-8-11(4-2)12-9-6-5-7-10-12;9-8(10)11-6-7-4-2-1-3-5-7;2*1-3-4-2;1-3-2;/h5-7,9-11H,3-4,8H2,1-2H3;1-2,4-5H,6H2,(H4,9,10,11);2*1,3-4H2,2H3;1,3H2,2H3;.
What are the key properties of 2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene?
2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene has a molecular weight of 586.50 g/mol, XLogP of 8.11, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene is sourced from PubChem (CID 145069542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).