N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine

C36H66N6 — CID 138501692

IUPACN'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine
SMILESC=C(CCCC/C(=C\C(=C/C(C)C(C)(C)C)C1=NC(C/C(=C\C)N2CCN(C)CC2)C(C)N1)C(C)C)NCCCCN
InChIInChI=1S/C36H66N6/c1-11-33(42-22-20-41(10)21-23-42)26-34-30(6)39-35(40-34)32(24-28(4)36(7,8)9)25-31(27(2)3)17-13-12-16-29(5)38-19-15-14-18-37/h11,24-25,27-28,30,34,38H,5,12-23,26,37H2,1-4,6-10H3,(H,39,40)/b31-25+,32-24+,33-11+
InChIKeyUMYOEFNDWPFQLH-KFKCMRKKSA-N
MW582.97 g/mol
LogP6.88
Rot. Bonds17

About N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine

N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine (PubChem CID 138501692) has the molecular formula C36H66N6 and a molecular weight of 582.97 g/mol. Its IUPAC name is N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine
PubChem CID138501692
Molecular FormulaC36H66N6
Molecular Weight582.97 g/mol
Exact Mass582.53
IUPAC NameN'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine
SMILESC=C(CCCC/C(=C\C(=C/C(C)C(C)(C)C)C1=NC(C/C(=C\C)N2CCN(C)CC2)C(C)N1)C(C)C)NCCCCN
InChIInChI=1S/C36H66N6/c1-11-33(42-22-20-41(10)21-23-42)26-34-30(6)39-35(40-34)32(24-28(4)36(7,8)9)25-31(27(2)3)17-13-12-16-29(5)38-19-15-14-18-37/h11,24-25,27-28,30,34,38H,5,12-23,26,37H2,1-4,6-10H3,(H,39,40)/b31-25+,32-24+,33-11+
InChIKeyUMYOEFNDWPFQLH-KFKCMRKKSA-N
XLogP6.88
TPSA68.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.97
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine?
The IUPAC name of N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine (CID 138501692) is N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine?
The canonical SMILES for N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine is C=C(CCCC/C(=C\C(=C/C(C)C(C)(C)C)C1=NC(C/C(=C\C)N2CCN(C)CC2)C(C)N1)C(C)C)NCCCCN.
What is the InChIKey of N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine?
The InChIKey is UMYOEFNDWPFQLH-KFKCMRKKSA-N. The full InChI is InChI=1S/C36H66N6/c1-11-33(42-22-20-41(10)21-23-42)26-34-30(6)39-35(40-34)32(24-28(4)36(7,8)9)25-31(27(2)3)17-13-12-16-29(5)38-19-15-14-18-37/h11,24-25,27-28,30,34,38H,5,12-23,26,37H2,1-4,6-10H3,(H,39,40)/b31-25+,32-24+,33-11+.
What are the key properties of N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine?
N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine has a molecular weight of 582.97 g/mol, XLogP of 6.88, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7E,9E)-11,12,12-trimethyl-9-[5-methyl-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enyl]-4,5-dihydro-1H-imidazol-2-yl]-7-propan-2-yltrideca-1,7,9-trien-2-yl]butane-1,4-diamine is sourced from PubChem (CID 138501692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).