heptanoic acid;1,1,2,3-tetramethylguanidine

C12H27N3O2 — CID 87627188

IUPACheptanoic acid;1,1,2,3-tetramethylguanidine
SMILESC/N=C(/NC)N(C)C.CCCCCCC(=O)O
InChIInChI=1S/C7H14O2.C5H13N3/c1-2-3-4-5-6-7(8)9;1-6-5(7-2)8(3)4/h2-6H2,1H3,(H,8,9);1-4H3,(H,6,7)
InChIKeyOGUXJCVFWINACF-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.79
Rot. Bonds5

About heptanoic acid;1,1,2,3-tetramethylguanidine

heptanoic acid;1,1,2,3-tetramethylguanidine (PubChem CID 87627188) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is heptanoic acid;1,1,2,3-tetramethylguanidine.

Molecular Properties

Compound Nameheptanoic acid;1,1,2,3-tetramethylguanidine
PubChem CID87627188
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Nameheptanoic acid;1,1,2,3-tetramethylguanidine
SMILESC/N=C(/NC)N(C)C.CCCCCCC(=O)O
InChIInChI=1S/C7H14O2.C5H13N3/c1-2-3-4-5-6-7(8)9;1-6-5(7-2)8(3)4/h2-6H2,1H3,(H,8,9);1-4H3,(H,6,7)
InChIKeyOGUXJCVFWINACF-UHFFFAOYSA-N
XLogP1.79
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
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

pentadecanoic acid;1,1,3,3-tetramethylguanidine
CID 87629071
N,N-dimethylmethanamine;octanoic acid
CID 173098896
docosanoic acid;N-methylmethanamine
CID 87854967
CID 57488644
CID 57488644
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
henicosane;tetracontanoic acid
CID 175935348

Frequently Asked Questions

What is the IUPAC name of heptanoic acid;1,1,2,3-tetramethylguanidine?
The IUPAC name of heptanoic acid;1,1,2,3-tetramethylguanidine (CID 87627188) is heptanoic acid;1,1,2,3-tetramethylguanidine.
What is the SMILES notation for heptanoic acid;1,1,2,3-tetramethylguanidine?
The canonical SMILES for heptanoic acid;1,1,2,3-tetramethylguanidine is C/N=C(/NC)N(C)C.CCCCCCC(=O)O.
What is the InChIKey of heptanoic acid;1,1,2,3-tetramethylguanidine?
The InChIKey is OGUXJCVFWINACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C5H13N3/c1-2-3-4-5-6-7(8)9;1-6-5(7-2)8(3)4/h2-6H2,1H3,(H,8,9);1-4H3,(H,6,7).
What are the key properties of heptanoic acid;1,1,2,3-tetramethylguanidine?
heptanoic acid;1,1,2,3-tetramethylguanidine has a molecular weight of 245.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoic acid;1,1,2,3-tetramethylguanidine is sourced from PubChem (CID 87627188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).