2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine

C16H36N6 — CID 86579879

IUPAC2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine
SMILESC/N=C(\N)NCCCCCCCCCCCCN/C(N)=N/C
InChIInChI=1S/C16H36N6/c1-19-15(17)21-13-11-9-7-5-3-4-6-8-10-12-14-22-16(18)20-2/h3-14H2,1-2H3,(H3,17,19,21)(H3,18,20,22)
InChIKeyIGYXEIFAPQLGQA-UHFFFAOYSA-N
MW312.51 g/mol
LogP1.96
Rot. Bonds13

About 2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine

2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine (PubChem CID 86579879) has the molecular formula C16H36N6 and a molecular weight of 312.51 g/mol. Its IUPAC name is 2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine
PubChem CID86579879
Molecular FormulaC16H36N6
Molecular Weight312.51 g/mol
Exact Mass312.30
IUPAC Name2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine
SMILESC/N=C(\N)NCCCCCCCCCCCCN/C(N)=N/C
InChIInChI=1S/C16H36N6/c1-19-15(17)21-13-11-9-7-5-3-4-6-8-10-12-14-22-16(18)20-2/h3-14H2,1-2H3,(H3,17,19,21)(H3,18,20,22)
InChIKeyIGYXEIFAPQLGQA-UHFFFAOYSA-N
XLogP1.96
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.51
LogP ≤ 51.96
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine?
The IUPAC name of 2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine (CID 86579879) is 2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine.
What is the SMILES notation for 2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine?
The canonical SMILES for 2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine is C/N=C(\N)NCCCCCCCCCCCCN/C(N)=N/C.
What is the InChIKey of 2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine?
The InChIKey is IGYXEIFAPQLGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N6/c1-19-15(17)21-13-11-9-7-5-3-4-6-8-10-12-14-22-16(18)20-2/h3-14H2,1-2H3,(H3,17,19,21)(H3,18,20,22).
What are the key properties of 2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine?
2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine has a molecular weight of 312.51 g/mol, XLogP of 1.96, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[12-[(N'-methylcarbamimidoyl)amino]dodecyl]guanidine is sourced from PubChem (CID 86579879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).