2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine

C29H47N3Sn — CID 152843735

IUPAC2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine
SMILESCCCC[Sn](CCCC)(CCCc1ccc(C(C)CC)cc1)c1cccc(CN=C(N)N)c1
InChIInChI=1S/C13H19.C8H10N3.2C4H9.Sn/c1-4-6-12-7-9-13(10-8-12)11(3)5-2;9-8(10)11-6-7-4-2-1-3-5-7;2*1-3-4-2;/h7-11H,1,4-6H2,2-3H3;1-2,4-5H,6H2,(H4,9,10,11);2*1,3-4H2,2H3;
InChIKeySZPPPAIMBNTSMZ-UHFFFAOYSA-N
MW556.43 g/mol
LogP6.86
Rot. Bonds15

About 2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine

2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine (PubChem CID 152843735) has the molecular formula C29H47N3Sn and a molecular weight of 556.43 g/mol. Its IUPAC name is 2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine
PubChem CID152843735
Molecular FormulaC29H47N3Sn
Molecular Weight556.43 g/mol
Exact Mass557.28
IUPAC Name2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine
SMILESCCCC[Sn](CCCC)(CCCc1ccc(C(C)CC)cc1)c1cccc(CN=C(N)N)c1
InChIInChI=1S/C13H19.C8H10N3.2C4H9.Sn/c1-4-6-12-7-9-13(10-8-12)11(3)5-2;9-8(10)11-6-7-4-2-1-3-5-7;2*1-3-4-2;/h7-11H,1,4-6H2,2-3H3;1-2,4-5H,6H2,(H4,9,10,11);2*1,3-4H2,2H3;
InChIKeySZPPPAIMBNTSMZ-UHFFFAOYSA-N
XLogP6.86
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.43
LogP ≤ 56.86
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-[dibutyl(propyl)stannyl]phenyl]methyl]guanidine;hexan-3-ylbenzene
CID 145069542
1-butan-2-yl-3-[3-(4-butan-2-ylphenyl)propyl]benzene
CID 123964762
1-butan-2-yl-4-[3-(3-methylphenyl)propyl]benzene
CID 123139231
2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride
CID 141469459
1-butan-2-yl-4-(3-chloropropyl)benzene
CID 116926644
2-[(3-chlorophenyl)methyl]guanidine;hydroiodide
CID 167747614
2-[(3-fluorophenyl)methyl]guanidine
CID 14963573
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide
CID 111074581
2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine
CID 111049510
4-(4-butan-2-ylphenyl)butyl-trimethylazanium
CID 121423161

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine?
The IUPAC name of 2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine (CID 152843735) is 2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine?
The canonical SMILES for 2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine is CCCC[Sn](CCCC)(CCCc1ccc(C(C)CC)cc1)c1cccc(CN=C(N)N)c1.
What is the InChIKey of 2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine?
The InChIKey is SZPPPAIMBNTSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19.C8H10N3.2C4H9.Sn/c1-4-6-12-7-9-13(10-8-12)11(3)5-2;9-8(10)11-6-7-4-2-1-3-5-7;2*1-3-4-2;/h7-11H,1,4-6H2,2-3H3;1-2,4-5H,6H2,(H4,9,10,11);2*1,3-4H2,2H3;.
What are the key properties of 2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine?
2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine has a molecular weight of 556.43 g/mol, XLogP of 6.86, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(4-butan-2-ylphenyl)propyl-dibutylstannyl]phenyl]methyl]guanidine is sourced from PubChem (CID 152843735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).