11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide

C28H54Br2N2O2 — CID 87848232

IUPAC11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide
SMILESO=C(CCCCCCCCCCBr)NCCCCCCNC(=O)CCCCCCCCCCBr
InChIInChI=1S/C28H54Br2N2O2/c29-23-17-11-7-3-1-5-9-15-21-27(33)31-25-19-13-14-20-26-32-28(34)22-16-10-6-2-4-8-12-18-24-30/h1-26H2,(H,31,33)(H,32,34)
InChIKeyBQFCDQTZYKKLQF-UHFFFAOYSA-N
MW610.56 g/mol
LogP8.59
Rot. Bonds27

About 11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide

11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide (PubChem CID 87848232) has the molecular formula C28H54Br2N2O2 and a molecular weight of 610.56 g/mol. Its IUPAC name is 11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide.

Molecular Properties

Compound Name11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide
PubChem CID87848232
Molecular FormulaC28H54Br2N2O2
Molecular Weight610.56 g/mol
Exact Mass608.26
IUPAC Name11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide
SMILESO=C(CCCCCCCCCCBr)NCCCCCCNC(=O)CCCCCCCCCCBr
InChIInChI=1S/C28H54Br2N2O2/c29-23-17-11-7-3-1-5-9-15-21-27(33)31-25-19-13-14-20-26-32-28(34)22-16-10-6-2-4-8-12-18-24-30/h1-26H2,(H,31,33)(H,32,34)
InChIKeyBQFCDQTZYKKLQF-UHFFFAOYSA-N
XLogP8.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[4-(dimethylamino)butyl]pentanamide
CID 107909932
ethane;N-octylhexanamide
CID 177149935
ethane;N-heptylhexadecanamide
CID 142440540
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
2-(6-bromohexanoylamino)acetic acid
CID 18934957
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
5-bromo-N-[(E)-pent-3-enyl]pentanamide
CID 107910578
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-hexadecylhexanamide
CID 4953738
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052

Frequently Asked Questions

What is the IUPAC name of 11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide?
The IUPAC name of 11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide (CID 87848232) is 11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide.
What is the SMILES notation for 11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide?
The canonical SMILES for 11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide is O=C(CCCCCCCCCCBr)NCCCCCCNC(=O)CCCCCCCCCCBr.
What is the InChIKey of 11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide?
The InChIKey is BQFCDQTZYKKLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54Br2N2O2/c29-23-17-11-7-3-1-5-9-15-21-27(33)31-25-19-13-14-20-26-32-28(34)22-16-10-6-2-4-8-12-18-24-30/h1-26H2,(H,31,33)(H,32,34).
What are the key properties of 11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide?
11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide has a molecular weight of 610.56 g/mol, XLogP of 8.59, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-N-[6-(11-bromoundecanoylamino)hexyl]undecanamide is sourced from PubChem (CID 87848232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).