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

C25H47N5O2 — CID 22949703

IUPAC(E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide
SMILESCC(CN)CCCNC(=O)CCC/C=C/CCC(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)/b4-3+
InChIKeyOZLPYHDOVQDRNC-ONEGZZNKSA-N
MW449.68 g/mol
LogP3.40
Rot. Bonds20

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

(E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide (PubChem CID 22949703) has the molecular formula C25H47N5O2 and a molecular weight of 449.68 g/mol. Its IUPAC name is (E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide.

Molecular Properties

Compound Name(E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide
PubChem CID22949703
Molecular FormulaC25H47N5O2
Molecular Weight449.68 g/mol
Exact Mass449.37
IUPAC Name(E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide
SMILESCC(CN)CCCNC(=O)CCC/C=C/CCC(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)/b4-3+
InChIKeyOZLPYHDOVQDRNC-ONEGZZNKSA-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'}

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Related Compounds

Dilinoleamidopropyl Dimethylamine
CID 91864481
(9Z,12Z)-N-(3-methylbutyl)octadeca-9,12-dienamide
CID 76323953
ALA-VPA Conjugate-1
CID 162650105
Homospermidine Cmp-578
CID 139585685
Homospermidine Cmp-564
CID 139588069
(1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide
CID 53243799
5,9-dimethyl-N-octyldec-8-enamide
CID 44561012
Homospermidine Cmp-522
CID 139587683
15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide
CID 162924775
15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide
CID 163051108
N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide
CID 163062017
N,N-bis(4-acetamidobutyl)-15-methylhexadec-6E-enamide
CID 145453486

Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide?
The IUPAC name of (E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide (CID 22949703) is (E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide.
What is the SMILES notation for (E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide?
The canonical SMILES for (E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide is CC(CN)CCCNC(=O)CCC/C=C/CCC(C#N)CCC(=O)NCCCC(C)CN.
What is the InChIKey of (E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide?
The InChIKey is OZLPYHDOVQDRNC-ONEGZZNKSA-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)/b4-3+.
What are the key properties of (E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide?
(E)-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 (E)-N,N'-bis(5-amino-4-methylpentyl)-9-cyanododec-5-enediamide is sourced from PubChem (CID 22949703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).