2-butylguanidine;octadecanoic acid

C23H49N3O2 — CID 158758420

IUPAC2-butylguanidine;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCN=C(N)N
InChIInChI=1S/C18H36O2.C5H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-8-5(6)7/h2-17H2,1H3,(H,19,20);2-4H2,1H3,(H4,6,7,8)
InChIKeyIOJBBJRJLNFXEN-UHFFFAOYSA-N
MW399.66 g/mol
LogP6.39
Rot. Bonds19

About 2-butylguanidine;octadecanoic acid

2-butylguanidine;octadecanoic acid (PubChem CID 158758420) has the molecular formula C23H49N3O2 and a molecular weight of 399.66 g/mol. Its IUPAC name is 2-butylguanidine;octadecanoic acid.

Molecular Properties

Compound Name2-butylguanidine;octadecanoic acid
PubChem CID158758420
Molecular FormulaC23H49N3O2
Molecular Weight399.66 g/mol
Exact Mass399.38
IUPAC Name2-butylguanidine;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCN=C(N)N
InChIInChI=1S/C18H36O2.C5H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-8-5(6)7/h2-17H2,1H3,(H,19,20);2-4H2,1H3,(H4,6,7,8)
InChIKeyIOJBBJRJLNFXEN-UHFFFAOYSA-N
XLogP6.39
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 56.39
H-Bond Donors ≤ 53
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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Related Compounds

2-(6-oxohenicosyl)guanidine
CID 163454706
oxalic acid;2-tetradecylguanidine
CID 88685065
carbamic acid;docosanoic acid
CID 170310073
dodecanamide;hexanoic acid
CID 19807771
dodecanamide;dodecanoic acid
CID 23079031
azane;carbamic acid;hexadecanoic acid
CID 174832395
decanoic acid
CID 173247116
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of 2-butylguanidine;octadecanoic acid?
The IUPAC name of 2-butylguanidine;octadecanoic acid (CID 158758420) is 2-butylguanidine;octadecanoic acid.
What is the SMILES notation for 2-butylguanidine;octadecanoic acid?
The canonical SMILES for 2-butylguanidine;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCN=C(N)N.
What is the InChIKey of 2-butylguanidine;octadecanoic acid?
The InChIKey is IOJBBJRJLNFXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C5H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-8-5(6)7/h2-17H2,1H3,(H,19,20);2-4H2,1H3,(H4,6,7,8).
What are the key properties of 2-butylguanidine;octadecanoic acid?
2-butylguanidine;octadecanoic acid has a molecular weight of 399.66 g/mol, XLogP of 6.39, 19 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylguanidine;octadecanoic acid is sourced from PubChem (CID 158758420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).