1,1-bis(11-methyldodecyl)guanidine

C27H57N3 — CID 19826644

IUPAC1,1-bis(11-methyldodecyl)guanidine
SMILES[H]/N=C(\N)N(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C
InChIInChI=1S/C27H57N3/c1-25(2)21-17-13-9-5-7-11-15-19-23-30(27(28)29)24-20-16-12-8-6-10-14-18-22-26(3)4/h25-26H,5-24H2,1-4H3,(H3,28,29)
InChIKeyVPGYFDAGPHUOCB-UHFFFAOYSA-N
MW423.77 g/mol
LogP8.52
Rot. Bonds22

About 1,1-bis(11-methyldodecyl)guanidine

1,1-bis(11-methyldodecyl)guanidine (PubChem CID 19826644) has the molecular formula C27H57N3 and a molecular weight of 423.77 g/mol. Its IUPAC name is 1,1-bis(11-methyldodecyl)guanidine.

Molecular Properties

Compound Name1,1-bis(11-methyldodecyl)guanidine
PubChem CID19826644
Molecular FormulaC27H57N3
Molecular Weight423.77 g/mol
Exact Mass423.46
IUPAC Name1,1-bis(11-methyldodecyl)guanidine
SMILES[H]/N=C(\N)N(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C
InChIInChI=1S/C27H57N3/c1-25(2)21-17-13-9-5-7-11-15-19-23-30(27(28)29)24-20-16-12-8-6-10-14-18-22-26(3)4/h25-26H,5-24H2,1-4H3,(H3,28,29)
InChIKeyVPGYFDAGPHUOCB-UHFFFAOYSA-N
XLogP8.52
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.77
LogP ≤ 58.52
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(11-methyldodecyl)guanidine?
The IUPAC name of 1,1-bis(11-methyldodecyl)guanidine (CID 19826644) is 1,1-bis(11-methyldodecyl)guanidine.
What is the SMILES notation for 1,1-bis(11-methyldodecyl)guanidine?
The canonical SMILES for 1,1-bis(11-methyldodecyl)guanidine is [H]/N=C(\N)N(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C.
What is the InChIKey of 1,1-bis(11-methyldodecyl)guanidine?
The InChIKey is VPGYFDAGPHUOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57N3/c1-25(2)21-17-13-9-5-7-11-15-19-23-30(27(28)29)24-20-16-12-8-6-10-14-18-22-26(3)4/h25-26H,5-24H2,1-4H3,(H3,28,29).
What are the key properties of 1,1-bis(11-methyldodecyl)guanidine?
1,1-bis(11-methyldodecyl)guanidine has a molecular weight of 423.77 g/mol, XLogP of 8.52, 22 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(11-methyldodecyl)guanidine is sourced from PubChem (CID 19826644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).