acetic acid;1,1-dioctylguanidine

C19H41N3O2 — CID 71338115

IUPACacetic acid;1,1-dioctylguanidine
SMILESCC(=O)O.[H]/N=C(\N)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C17H37N3.C2H4O2/c1-3-5-7-9-11-13-15-20(17(18)19)16-14-12-10-8-6-4-2;1-2(3)4/h3-16H2,1-2H3,(H3,18,19);1H3,(H,3,4)
InChIKeyHXZKZDGKAYBNNC-UHFFFAOYSA-N
MW343.56 g/mol
LogP4.99
Rot. Bonds14

About acetic acid;1,1-dioctylguanidine

acetic acid;1,1-dioctylguanidine (PubChem CID 71338115) has the molecular formula C19H41N3O2 and a molecular weight of 343.56 g/mol. Its IUPAC name is acetic acid;1,1-dioctylguanidine.

Molecular Properties

Compound Nameacetic acid;1,1-dioctylguanidine
PubChem CID71338115
Molecular FormulaC19H41N3O2
Molecular Weight343.56 g/mol
Exact Mass343.32
IUPAC Nameacetic acid;1,1-dioctylguanidine
SMILESCC(=O)O.[H]/N=C(\N)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C17H37N3.C2H4O2/c1-3-5-7-9-11-13-15-20(17(18)19)16-14-12-10-8-6-4-2;1-2(3)4/h3-16H2,1-2H3,(H3,18,19);1H3,(H,3,4)
InChIKeyHXZKZDGKAYBNNC-UHFFFAOYSA-N
XLogP4.99
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 54.99
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

1-dodecyl-1-pentylguanidine
CID 88762865
1,1-didodecylguanidine
CID 23103902
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
sodium 2-[carbamimidoyl(tridecyl)amino]acetate
CID 25029236
acetic acid;N,N-dimethyldodecan-1-amine;guanidine
CID 174976714
1-amino-1-heptadecylguanidine
CID 141113274
1-amino-1-dodecylguanidine
CID 141286246
1-hexyl-1-(oxiran-2-ylmethyl)guanidine
CID 175326885
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
acetic acid;dodecane;guanidine;phosphane
CID 175312281
1,1-bis(11-methyldodecyl)guanidine
CID 19826644
1-butyl-1-dodecylurea
CID 168918855

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,1-dioctylguanidine?
The IUPAC name of acetic acid;1,1-dioctylguanidine (CID 71338115) is acetic acid;1,1-dioctylguanidine.
What is the SMILES notation for acetic acid;1,1-dioctylguanidine?
The canonical SMILES for acetic acid;1,1-dioctylguanidine is CC(=O)O.[H]/N=C(\N)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of acetic acid;1,1-dioctylguanidine?
The InChIKey is HXZKZDGKAYBNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3.C2H4O2/c1-3-5-7-9-11-13-15-20(17(18)19)16-14-12-10-8-6-4-2;1-2(3)4/h3-16H2,1-2H3,(H3,18,19);1H3,(H,3,4).
What are the key properties of acetic acid;1,1-dioctylguanidine?
acetic acid;1,1-dioctylguanidine has a molecular weight of 343.56 g/mol, XLogP of 4.99, 14 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,1-dioctylguanidine is sourced from PubChem (CID 71338115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).