ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane

C21H49N3 — CID 169233257

IUPACethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane
SMILESC=C/C=C(/C)CC/N=C(\N)N(C)C(C)C.CC.CC.CC.CCC
InChIInChI=1S/C12H23N3.C3H8.3C2H6/c1-6-7-11(4)8-9-14-12(13)15(5)10(2)3;1-3-2;3*1-2/h6-7,10H,1,8-9H2,2-5H3,(H2,13,14);3H2,1-2H3;3*1-2H3/b11-7-;;;;
InChIKeyOCIRLSAENKNQTL-YIUUKBIWSA-N
MW343.64 g/mol
LogP6.66
Rot. Bonds5

About ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane

ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane (PubChem CID 169233257) has the molecular formula C21H49N3 and a molecular weight of 343.64 g/mol. Its IUPAC name is ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane.

Molecular Properties

Compound Nameethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane
PubChem CID169233257
Molecular FormulaC21H49N3
Molecular Weight343.64 g/mol
Exact Mass343.39
IUPAC Nameethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane
SMILESC=C/C=C(/C)CC/N=C(\N)N(C)C(C)C.CC.CC.CC.CCC
InChIInChI=1S/C12H23N3.C3H8.3C2H6/c1-6-7-11(4)8-9-14-12(13)15(5)10(2)3;1-3-2;3*1-2/h6-7,10H,1,8-9H2,2-5H3,(H2,13,14);3H2,1-2H3;3*1-2H3/b11-7-;;;;
InChIKeyOCIRLSAENKNQTL-YIUUKBIWSA-N
XLogP6.66
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.64
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-dimethyl-N-[(3Z,5E,7E,9Z)-7-[(Z)-prop-1-enyl]undeca-3,5,7,9-tetraen-2-yl]methanimidamide;ethane
CID 142177969
1-(2-cyclopenta-1,4-dien-1-ylethyl)-1-methyl-2-(N'-methylcarbamimidoyl)guanidine
CID 157340923
1-(2-Cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine
CID 157340925
1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine
CID 169233258

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane?
The IUPAC name of ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane (CID 169233257) is ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane.
What is the SMILES notation for ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane?
The canonical SMILES for ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane is C=C/C=C(/C)CC/N=C(\N)N(C)C(C)C.CC.CC.CC.CCC.
What is the InChIKey of ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane?
The InChIKey is OCIRLSAENKNQTL-YIUUKBIWSA-N. The full InChI is InChI=1S/C12H23N3.C3H8.3C2H6/c1-6-7-11(4)8-9-14-12(13)15(5)10(2)3;1-3-2;3*1-2/h6-7,10H,1,8-9H2,2-5H3,(H2,13,14);3H2,1-2H3;3*1-2H3/b11-7-;;;;.
What are the key properties of ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane?
ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane has a molecular weight of 343.64 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane is sourced from PubChem (CID 169233257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).