acetic acid;1-dodecyl-1-methylguanidine

C16H35N3O2 — CID 23124067

IUPACacetic acid;1-dodecyl-1-methylguanidine
SMILESCC(=O)O.[H]/N=C(\N)N(C)CCCCCCCCCCCC
InChIInChI=1S/C14H31N3.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-17(2)14(15)16;1-2(3)4/h3-13H2,1-2H3,(H3,15,16);1H3,(H,3,4)
InChIKeyGEUIFSMOYBYOKE-UHFFFAOYSA-N
MW301.47 g/mol
LogP3.82
Rot. Bonds11

About acetic acid;1-dodecyl-1-methylguanidine

acetic acid;1-dodecyl-1-methylguanidine (PubChem CID 23124067) has the molecular formula C16H35N3O2 and a molecular weight of 301.47 g/mol. Its IUPAC name is acetic acid;1-dodecyl-1-methylguanidine.

Molecular Properties

Compound Nameacetic acid;1-dodecyl-1-methylguanidine
PubChem CID23124067
Molecular FormulaC16H35N3O2
Molecular Weight301.47 g/mol
Exact Mass301.27
IUPAC Nameacetic acid;1-dodecyl-1-methylguanidine
SMILESCC(=O)O.[H]/N=C(\N)N(C)CCCCCCCCCCCC
InChIInChI=1S/C14H31N3.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-17(2)14(15)16;1-2(3)4/h3-13H2,1-2H3,(H3,15,16);1H3,(H,3,4)
InChIKeyGEUIFSMOYBYOKE-UHFFFAOYSA-N
XLogP3.82
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 53.82
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

acetic acid;1,1-dioctylguanidine
CID 71338115
acetic acid;N,N-dimethyldodecan-1-amine;guanidine
CID 174976714
4-[carbamimidoyl(methyl)amino]butyl acetate
CID 54284937
1,1-didodecylguanidine
CID 23103902
1-dodecyl-1-pentylguanidine
CID 88762865
1-amino-1-heptadecylguanidine
CID 141113274
1-amino-1-dodecylguanidine
CID 141286246
hexadecyl(methyl)carbamic acid
CID 15173799
N-decyl-N-methylacetamide
CID 22114742
2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate
CID 42643653
acetic acid;dodecane;guanidine;phosphane
CID 175312281
ethane;N-methyl-N-octylacetamide
CID 142531459

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-dodecyl-1-methylguanidine?
The IUPAC name of acetic acid;1-dodecyl-1-methylguanidine (CID 23124067) is acetic acid;1-dodecyl-1-methylguanidine.
What is the SMILES notation for acetic acid;1-dodecyl-1-methylguanidine?
The canonical SMILES for acetic acid;1-dodecyl-1-methylguanidine is CC(=O)O.[H]/N=C(\N)N(C)CCCCCCCCCCCC.
What is the InChIKey of acetic acid;1-dodecyl-1-methylguanidine?
The InChIKey is GEUIFSMOYBYOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3.C2H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-17(2)14(15)16;1-2(3)4/h3-13H2,1-2H3,(H3,15,16);1H3,(H,3,4).
What are the key properties of acetic acid;1-dodecyl-1-methylguanidine?
acetic acid;1-dodecyl-1-methylguanidine has a molecular weight of 301.47 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-dodecyl-1-methylguanidine is sourced from PubChem (CID 23124067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).