(3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane

C21H38N2 — CID 153393623

IUPAC(3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane
SMILESC/C=C/C(C)=C(/N=C(\C)CC)C(\C)=N\C.C=CC(=C)C.CCC
InChIInChI=1S/C13H22N2.C5H8.C3H8/c1-7-9-10(3)13(12(5)14-6)15-11(4)8-2;1-4-5(2)3;1-3-2/h7,9H,8H2,1-6H3;4H,1-2H2,3H3;3H2,1-2H3/b9-7+,13-10+,14-12+,15-11+;;
InChIKeyRONSKMBTCAJDET-HKAFQYCISA-N
MW318.55 g/mol
LogP6.96
Rot. Bonds5

About (3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane

(3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane (PubChem CID 153393623) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is (3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane.

Molecular Properties

Compound Name(3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane
PubChem CID153393623
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name(3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane
SMILESC/C=C/C(C)=C(/N=C(\C)CC)C(\C)=N\C.C=CC(=C)C.CCC
InChIInChI=1S/C13H22N2.C5H8.C3H8/c1-7-9-10(3)13(12(5)14-6)15-11(4)8-2;1-4-5(2)3;1-3-2/h7,9H,8H2,1-6H3;4H,1-2H2,3H3;3H2,1-2H3/b9-7+,13-10+,14-12+,15-11+;;
InChIKeyRONSKMBTCAJDET-HKAFQYCISA-N
XLogP6.96
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;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

(3Z,5E)-N-[(3Z)-3-fluorohepta-1,3-dien-4-yl]-3,4-dimethylhepta-3,5-dien-2-imine
CID 134448737
(1Z,9Z)-9,10-dimethyl-8,11-diazatricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene
CID 134989464
3,9,15-Trimethyl-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 10689287
(6Z,10aZ)-6,11-dimethylbenzo[c][1,6]benzodiazocine
CID 58612544
(3Z)-3-ethenyl-N,6-dimethyl-5-methylidenehepta-3,6-dien-2-imine
CID 89033543
3,3-dimethyl-N-[(3E,5Z,7Z)-4-methylnona-3,5,7-trien-3-yl]butan-2-imine
CID 89258854
(4Z)-N-methyl-3-propan-2-ylidenehepta-4,6-dien-2-imine
CID 89376422
(2E,4E)-N,N-dimethyl-3-[(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-2-amine
CID 89441651
N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine
CID 89441658
(3Z,5Z)-N,3,4-trimethylhepta-3,5-dien-2-imine
CID 89984255
(Z)-1-N-ethyl-3-methyl-2-N-[(1E)-2-methylcycloocta-1,3,7-trien-1-yl]pent-3-ene-1,2-diimine
CID 90829351
N-(3,6,7-trimethylundeca-1,3,5,7,9-pentaen-2-yl)but-3-en-2-imine
CID 90908627

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane?
The IUPAC name of (3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane (CID 153393623) is (3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane.
What is the SMILES notation for (3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane?
The canonical SMILES for (3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane is C/C=C/C(C)=C(/N=C(\C)CC)C(\C)=N\C.C=CC(=C)C.CCC.
What is the InChIKey of (3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane?
The InChIKey is RONSKMBTCAJDET-HKAFQYCISA-N. The full InChI is InChI=1S/C13H22N2.C5H8.C3H8/c1-7-9-10(3)13(12(5)14-6)15-11(4)8-2;1-4-5(2)3;1-3-2/h7,9H,8H2,1-6H3;4H,1-2H2,3H3;3H2,1-2H3/b9-7+,13-10+,14-12+,15-11+;;.
What are the key properties of (3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane?
(3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane has a molecular weight of 318.55 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-N-butan-2-ylidene-2-N,4-dimethylhepta-3,5-diene-2,3-diimine;2-methylbuta-1,3-diene;propane is sourced from PubChem (CID 153393623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).