2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide

C34H56BrNO — CID 53468174

IUPAC2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCNC(=O)CBr
InChIInChI=1S/C34H56BrNO/c1-28(2)15-10-18-31(5)21-11-19-29(3)16-8-9-17-30(4)20-12-22-32(6)23-13-24-33(7)25-14-26-36-34(37)27-35/h15-17,21-22,24H,8-14,18-20,23,25-27H2,1-7H3,(H,36,37)/b29-16+,30-17+,31-21+,32-22+,33-24+
InChIKeyCUCXSEVZLDDCIH-CEHJTYBQSA-N
MW574.73 g/mol
LogP10.88
Rot. Bonds20

About 2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide

2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide (PubChem CID 53468174) has the molecular formula C34H56BrNO and a molecular weight of 574.73 g/mol. Its IUPAC name is 2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide
PubChem CID53468174
Molecular FormulaC34H56BrNO
Molecular Weight574.73 g/mol
Exact Mass573.35
IUPAC Name2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCNC(=O)CBr
InChIInChI=1S/C34H56BrNO/c1-28(2)15-10-18-31(5)21-11-19-29(3)16-8-9-17-30(4)20-12-22-32(6)23-13-24-33(7)25-14-26-36-34(37)27-35/h15-17,21-22,24H,8-14,18-20,23,25-27H2,1-7H3,(H,36,37)/b29-16+,30-17+,31-21+,32-22+,33-24+
InChIKeyCUCXSEVZLDDCIH-CEHJTYBQSA-N
XLogP10.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide with MolForge

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Related Compounds

(4E,8E,12E,16E,20E)-N,4,8,12,17,21,25-heptamethylhexacosa-4,8,12,16,20,24-hexaen-1-amine
CID 145283944
26-bromo-2,6,10,15,19,23-hexamethylhexacosa-2,6,10,14,18,22-hexaene
CID 162298741
2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 53467299
(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethyl-N-[2-(methylamino)ethyl]hexacosa-4,8,12,16,20,24-hexaenamide
CID 170133551
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate
CID 139608124
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate
CID 53467733
3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate
CID 123204068

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide?
The IUPAC name of 2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide (CID 53468174) is 2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide.
What is the SMILES notation for 2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide?
The canonical SMILES for 2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCNC(=O)CBr.
What is the InChIKey of 2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide?
The InChIKey is CUCXSEVZLDDCIH-CEHJTYBQSA-N. The full InChI is InChI=1S/C34H56BrNO/c1-28(2)15-10-18-31(5)21-11-19-29(3)16-8-9-17-30(4)20-12-22-32(6)23-13-24-33(7)25-14-26-36-34(37)27-35/h15-17,21-22,24H,8-14,18-20,23,25-27H2,1-7H3,(H,36,37)/b29-16+,30-17+,31-21+,32-22+,33-24+.
What are the key properties of 2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide?
2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide has a molecular weight of 574.73 g/mol, XLogP of 10.88, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide is sourced from PubChem (CID 53468174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).