N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide

C25H47N5O2 — CID 54177529

IUPACN,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide
SMILESCC(CN)CCCNC(=O)CCCC=CCCC(C#N)CCC(=O)NCCCC(C)CN
InChIInChI=1S/C25H47N5O2/c1-21(18-26)10-8-16-29-24(31)13-7-5-3-4-6-12-23(20-28)14-15-25(32)30-17-9-11-22(2)19-27/h3-4,21-23H,5-19,26-27H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyOZLPYHDOVQDRNC-UHFFFAOYSA-N
MW449.68 g/mol
LogP3.40
Rot. Bonds20

About N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide

N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide (PubChem CID 54177529) has the molecular formula C25H47N5O2 and a molecular weight of 449.68 g/mol. Its IUPAC name is N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide.

Molecular Properties

Compound NameN,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide
PubChem CID54177529
Molecular FormulaC25H47N5O2
Molecular Weight449.68 g/mol
Exact Mass449.37
IUPAC NameN,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide
SMILESCC(CN)CCCNC(=O)CCCC=CCCC(C#N)CCC(=O)NCCCC(C)CN
InChIInChI=1S/C25H47N5O2/c1-21(18-26)10-8-16-29-24(31)13-7-5-3-4-6-12-23(20-28)14-15-25(32)30-17-9-11-22(2)19-27/h3-4,21-23H,5-19,26-27H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyOZLPYHDOVQDRNC-UHFFFAOYSA-N
XLogP3.40
TPSA134.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.68
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide 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,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide?
The IUPAC name of N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide (CID 54177529) is N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide.
What is the SMILES notation for N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide?
The canonical SMILES for N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide is CC(CN)CCCNC(=O)CCCC=CCCC(C#N)CCC(=O)NCCCC(C)CN.
What is the InChIKey of N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide?
The InChIKey is OZLPYHDOVQDRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N5O2/c1-21(18-26)10-8-16-29-24(31)13-7-5-3-4-6-12-23(20-28)14-15-25(32)30-17-9-11-22(2)19-27/h3-4,21-23H,5-19,26-27H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide?
N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide has a molecular weight of 449.68 g/mol, XLogP of 3.40, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide is sourced from PubChem (CID 54177529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).