N-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide

C23H43N3O — CID 129159380

IUPACN-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide
SMILESC=C/C=C(\C=C/N)C(N)CC(C)CNC(=O)C(CCCC)CCCCCC
InChIInChI=1S/C23H43N3O/c1-5-8-10-11-14-21(13-9-6-2)23(27)26-18-19(4)17-22(25)20(12-7-3)15-16-24/h7,12,15-16,19,21-22H,3,5-6,8-11,13-14,17-18,24-25H2,1-2,4H3,(H,26,27)/b16-15-,20-12+
InChIKeyUVHNLNGDERSMAD-DJCKLWPSSA-N
MW377.62 g/mol
LogP4.82
Rot. Bonds16

About N-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide

N-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide (PubChem CID 129159380) has the molecular formula C23H43N3O and a molecular weight of 377.62 g/mol. Its IUPAC name is N-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide.

Molecular Properties

Compound NameN-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide
PubChem CID129159380
Molecular FormulaC23H43N3O
Molecular Weight377.62 g/mol
Exact Mass377.34
IUPAC NameN-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide
SMILESC=C/C=C(\C=C/N)C(N)CC(C)CNC(=O)C(CCCC)CCCCCC
InChIInChI=1S/C23H43N3O/c1-5-8-10-11-14-21(13-9-6-2)23(27)26-18-19(4)17-22(25)20(12-7-3)15-16-24/h7,12,15-16,19,21-22H,3,5-6,8-11,13-14,17-18,24-25H2,1-2,4H3,(H,26,27)/b16-15-,20-12+
InChIKeyUVHNLNGDERSMAD-DJCKLWPSSA-N
XLogP4.82
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide?
The IUPAC name of N-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide (CID 129159380) is N-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide.
What is the SMILES notation for N-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide?
The canonical SMILES for N-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide is C=C/C=C(\C=C/N)C(N)CC(C)CNC(=O)C(CCCC)CCCCCC.
What is the InChIKey of N-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide?
The InChIKey is UVHNLNGDERSMAD-DJCKLWPSSA-N. The full InChI is InChI=1S/C23H43N3O/c1-5-8-10-11-14-21(13-9-6-2)23(27)26-18-19(4)17-22(25)20(12-7-3)15-16-24/h7,12,15-16,19,21-22H,3,5-6,8-11,13-14,17-18,24-25H2,1-2,4H3,(H,26,27)/b16-15-,20-12+.
What are the key properties of N-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide?
N-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide has a molecular weight of 377.62 g/mol, XLogP of 4.82, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-4-amino-5-[(Z)-2-aminoethenyl]-2-methylocta-5,7-dienyl]-2-butyloctanamide is sourced from PubChem (CID 129159380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).