1,1,3,3-Tetrakis(5-methylhexyl)guanidine

C29H61N3 — CID 121302604

IUPAC1,1,3,3-tetrakis(5-methylhexyl)guanidine
SMILESCC(C)CCCCN(CCCCC(C)C)C(=N)N(CCCCC(C)C)CCCCC(C)C
InChIInChI=1S/C29H61N3/c1-25(2)17-9-13-21-31(22-14-10-18-26(3)4)29(30)32(23-15-11-19-27(5)6)24-16-12-20-28(7)8/h25-28,30H,9-24H2,1-8H3
InChIKeyKJWNIEBKJKHLNG-UHFFFAOYSA-N
MW451.80 g/mol
LogP10.20
Rot. Bonds22

About 1,1,3,3-Tetrakis(5-methylhexyl)guanidine

1,1,3,3-Tetrakis(5-methylhexyl)guanidine (PubChem CID 121302604) has the molecular formula C29H61N3 and a molecular weight of 451.80 g/mol. Its IUPAC name is 1,1,3,3-tetrakis(5-methylhexyl)guanidine.

Molecular Properties

Compound Name1,1,3,3-Tetrakis(5-methylhexyl)guanidine
PubChem CID121302604
Molecular FormulaC29H61N3
Molecular Weight451.80 g/mol
Exact Mass451.49
IUPAC Name1,1,3,3-tetrakis(5-methylhexyl)guanidine
SMILESCC(C)CCCCN(CCCCC(C)C)C(=N)N(CCCCC(C)C)CCCCC(C)C
InChIInChI=1S/C29H61N3/c1-25(2)17-9-13-21-31(22-14-10-18-26(3)4)29(30)32(23-15-11-19-27(5)6)24-16-12-20-28(7)8/h25-28,30H,9-24H2,1-8H3
InChIKeyKJWNIEBKJKHLNG-UHFFFAOYSA-N
XLogP10.20
TPSA30.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms32
Complexity358

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.80
LogP ≤ 510.20
H-Bond Donors ≤ 51
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

1,1-Bis(11-methyldodecyl)guanidine
CID 19826644
1,1-Bis(2-ethylhexyl)guanidine
CID 20070093
3-(2-Methylpropyl)pyrrolidine-1-carboximidamide
CID 21018803
1-(2-Ethylhexyl)-1-methylguanidine
CID 23103981
3-Ethylpiperidine-1-carboximidamide
CID 43584617
4-Propylpiperidine-1-carboximidamide
CID 57171494
4-Methylazepane-1-carboximidamide
CID 63627751
4-Ethylazepane-1-carboximidamide
CID 64356251
3-Propylpyrrolidine-1-carboximidamide
CID 68188511
1,1,3,3-Tetrabutyl-2-(2-ethylhexyl)guanidine
CID 87357703
Bis(dibutylamino)methylidene-(2-ethylhexyl)-methylazanium
CID 87357937
Carbamimidoyl(tripentyl)azanium
CID 88258307

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-Tetrakis(5-methylhexyl)guanidine?
The IUPAC name of 1,1,3,3-Tetrakis(5-methylhexyl)guanidine (CID 121302604) is 1,1,3,3-tetrakis(5-methylhexyl)guanidine.
What is the SMILES notation for 1,1,3,3-Tetrakis(5-methylhexyl)guanidine?
The canonical SMILES for 1,1,3,3-Tetrakis(5-methylhexyl)guanidine is CC(C)CCCCN(CCCCC(C)C)C(=N)N(CCCCC(C)C)CCCCC(C)C.
What is the InChIKey of 1,1,3,3-Tetrakis(5-methylhexyl)guanidine?
The InChIKey is KJWNIEBKJKHLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61N3/c1-25(2)17-9-13-21-31(22-14-10-18-26(3)4)29(30)32(23-15-11-19-27(5)6)24-16-12-20-28(7)8/h25-28,30H,9-24H2,1-8H3.
What are the key properties of 1,1,3,3-Tetrakis(5-methylhexyl)guanidine?
1,1,3,3-Tetrakis(5-methylhexyl)guanidine has a molecular weight of 451.80 g/mol, XLogP of 10.20, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-Tetrakis(5-methylhexyl)guanidine is sourced from PubChem (CID 121302604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).