[5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide

C43H88BrN3O2 — CID 139256230

IUPAC[5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(C)NC(=O)CCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C43H87N3O2.BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-45(43(48)41(3)44-42(47)37-33-36-40-46(4,5)6)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h41H,7-40H2,1-6H3;1H
InChIKeyWQKLGAKUEPIKDZ-UHFFFAOYSA-N
MW759.10 g/mol
LogP9.16
Rot. Bonds37

About [5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide

[5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide (PubChem CID 139256230) has the molecular formula C43H88BrN3O2 and a molecular weight of 759.10 g/mol. Its IUPAC name is [5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide.

Molecular Properties

Compound Name[5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide
PubChem CID139256230
Molecular FormulaC43H88BrN3O2
Molecular Weight759.10 g/mol
Exact Mass757.61
IUPAC Name[5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(C)NC(=O)CCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C43H87N3O2.BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-45(43(48)41(3)44-42(47)37-33-36-40-46(4,5)6)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h41H,7-40H2,1-6H3;1H
InChIKeyWQKLGAKUEPIKDZ-UHFFFAOYSA-N
XLogP9.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.10
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium
CID 139256231
[6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium
CID 11767892
[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium
CID 102008762
[11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide
CID 139699907
(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
[4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium
CID 102170838
2-(dodecanoylamino)propanoyl chloride
CID 146268547
2-(hexanoylamino)propanoic acid
CID 2828500
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
CID 86588604
bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 23119748

Frequently Asked Questions

What is the IUPAC name of [5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide?
The IUPAC name of [5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide (CID 139256230) is [5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide.
What is the SMILES notation for [5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide?
The canonical SMILES for [5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(C)NC(=O)CCCC[N+](C)(C)C.[Br-].
What is the InChIKey of [5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide?
The InChIKey is WQKLGAKUEPIKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H87N3O2.BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-45(43(48)41(3)44-42(47)37-33-36-40-46(4,5)6)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h41H,7-40H2,1-6H3;1H.
What are the key properties of [5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide?
[5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide has a molecular weight of 759.10 g/mol, XLogP of 9.16, 37 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide is sourced from PubChem (CID 139256230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).