acetic acid;N,N-dimethyldodecan-1-amine;guanidine

C17H40N4O2 — CID 174976714

IUPACacetic acid;N,N-dimethyldodecan-1-amine;guanidine
SMILESCC(=O)O.CCCCCCCCCCCCN(C)C.[H]N=C(N)N
InChIInChI=1S/C14H31N.C2H4O2.CH5N3/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;1-2(3)4;2-1(3)4/h4-14H2,1-3H3;1H3,(H,3,4);(H5,2,3,4)
InChIKeyZXJOXPDGGWTKOF-UHFFFAOYSA-N
MW332.53 g/mol
LogP3.40
Rot. Bonds11

About acetic acid;N,N-dimethyldodecan-1-amine;guanidine

acetic acid;N,N-dimethyldodecan-1-amine;guanidine (PubChem CID 174976714) has the molecular formula C17H40N4O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is acetic acid;N,N-dimethyldodecan-1-amine;guanidine.

Molecular Properties

Compound Nameacetic acid;N,N-dimethyldodecan-1-amine;guanidine
PubChem CID174976714
Molecular FormulaC17H40N4O2
Molecular Weight332.53 g/mol
Exact Mass332.32
IUPAC Nameacetic acid;N,N-dimethyldodecan-1-amine;guanidine
SMILESCC(=O)O.CCCCCCCCCCCCN(C)C.[H]N=C(N)N
InChIInChI=1S/C14H31N.C2H4O2.CH5N3/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;1-2(3)4;2-1(3)4/h4-14H2,1-3H3;1H3,(H,3,4);(H5,2,3,4)
InChIKeyZXJOXPDGGWTKOF-UHFFFAOYSA-N
XLogP3.40
TPSA116.43 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

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CID 21226472
acetic acid;2-[3-(dimethylamino)propyl]octadecanamide
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N,N-dimethylicosan-1-amine;hexanoic acid
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2-chloroacetic acid;N,N-dimethyldodecan-1-amine
CID 71300539
N,N-dimethyloctan-1-amine
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N,N-dimethylnonadecan-1-amine
CID 546994

Frequently Asked Questions

What is the IUPAC name of acetic acid;N,N-dimethyldodecan-1-amine;guanidine?
The IUPAC name of acetic acid;N,N-dimethyldodecan-1-amine;guanidine (CID 174976714) is acetic acid;N,N-dimethyldodecan-1-amine;guanidine.
What is the SMILES notation for acetic acid;N,N-dimethyldodecan-1-amine;guanidine?
The canonical SMILES for acetic acid;N,N-dimethyldodecan-1-amine;guanidine is CC(=O)O.CCCCCCCCCCCCN(C)C.[H]N=C(N)N.
What is the InChIKey of acetic acid;N,N-dimethyldodecan-1-amine;guanidine?
The InChIKey is ZXJOXPDGGWTKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N.C2H4O2.CH5N3/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;1-2(3)4;2-1(3)4/h4-14H2,1-3H3;1H3,(H,3,4);(H5,2,3,4).
What are the key properties of acetic acid;N,N-dimethyldodecan-1-amine;guanidine?
acetic acid;N,N-dimethyldodecan-1-amine;guanidine has a molecular weight of 332.53 g/mol, XLogP of 3.40, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N,N-dimethyldodecan-1-amine;guanidine is sourced from PubChem (CID 174976714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).