(E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide

C29H55N3O3 — CID 145453486

IUPAC(E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide
SMILESCC(=O)NCCCCN(CCCCNC(C)=O)C(=O)CCCC/C=C/CCCCCCCC(C)C
InChIInChI=1S/C29H55N3O3/c1-26(2)20-14-12-10-8-6-5-7-9-11-13-15-21-29(35)32(24-18-16-22-30-27(3)33)25-19-17-23-31-28(4)34/h7,9,26H,5-6,8,10-25H2,1-4H3,(H,30,33)(H,31,34)/b9-7+
InChIKeyJUKQCFLROLXSKB-VQHVLOKHSA-N
MW493.78 g/mol
LogP6.15
Rot. Bonds23

About (E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide

(E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide (PubChem CID 145453486) has the molecular formula C29H55N3O3 and a molecular weight of 493.78 g/mol. Its IUPAC name is (E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide.

Molecular Properties

Compound Name(E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide
PubChem CID145453486
Molecular FormulaC29H55N3O3
Molecular Weight493.78 g/mol
Exact Mass493.42
IUPAC Name(E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide
SMILESCC(=O)NCCCCN(CCCCNC(C)=O)C(=O)CCCC/C=C/CCCCCCCC(C)C
InChIInChI=1S/C29H55N3O3/c1-26(2)20-14-12-10-8-6-5-7-9-11-13-15-21-29(35)32(24-18-16-22-30-27(3)33)25-19-17-23-31-28(4)34/h7,9,26H,5-6,8,10-25H2,1-4H3,(H,30,33)(H,31,34)/b9-7+
InChIKeyJUKQCFLROLXSKB-VQHVLOKHSA-N
XLogP6.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.78
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
ethane;N-(6-methylheptyl)acetamide;molecular hydrogen
CID 145404699
N,N-bis(2-hydroxyethyl)-7-methyloctanamide
CID 54230939
(Z)-16-methylheptadec-8-enoic acid
CID 10731639
24-methylpentacos-9-enoic acid
CID 57190789
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide
CID 129148822
N,N-bis(2-aminoethyl)-13-methyltetradecanamide;dihydrochloride
CID 11188780
2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid
CID 135241938
6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
CID 59961361
N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
CID 3020501
6-acetamido-N-(2-hydroxyethyl)-N-propan-2-ylhexanamide
CID 43573628

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide?
The IUPAC name of (E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide (CID 145453486) is (E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide.
What is the SMILES notation for (E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide?
The canonical SMILES for (E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide is CC(=O)NCCCCN(CCCCNC(C)=O)C(=O)CCCC/C=C/CCCCCCCC(C)C.
What is the InChIKey of (E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide?
The InChIKey is JUKQCFLROLXSKB-VQHVLOKHSA-N. The full InChI is InChI=1S/C29H55N3O3/c1-26(2)20-14-12-10-8-6-5-7-9-11-13-15-21-29(35)32(24-18-16-22-30-27(3)33)25-19-17-23-31-28(4)34/h7,9,26H,5-6,8,10-25H2,1-4H3,(H,30,33)(H,31,34)/b9-7+.
What are the key properties of (E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide?
(E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide has a molecular weight of 493.78 g/mol, XLogP of 6.15, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-bis(4-acetamidobutyl)-15-methylhexadec-6-enamide is sourced from PubChem (CID 145453486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).