[6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium

C44H90N3O2+ — CID 11767892

IUPAC[6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)[C@H](C)NC(=O)CCCCC[N+](C)(C)C
InChIInChI=1S/C44H89N3O2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-46(40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44(49)42(3)45-43(48)38-34-33-37-41-47(4,5)6/h42H,7-41H2,1-6H3/p+1/t42-/m0/s1
InChIKeyGLSMPQFGUHGQDX-WBCKFURZSA-O
MW693.22 g/mol
LogP12.55
Rot. Bonds38

About [6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium

[6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 11767892) has the molecular formula C44H90N3O2+ and a molecular weight of 693.22 g/mol. Its IUPAC name is [6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium
PubChem CID11767892
Molecular FormulaC44H90N3O2+
Molecular Weight693.22 g/mol
Exact Mass692.70
IUPAC Name[6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)[C@H](C)NC(=O)CCCCC[N+](C)(C)C
InChIInChI=1S/C44H89N3O2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-46(40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44(49)42(3)45-43(48)38-34-33-37-41-47(4,5)6/h42H,7-41H2,1-6H3/p+1/t42-/m0/s1
InChIKeyGLSMPQFGUHGQDX-WBCKFURZSA-O
XLogP12.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.22
LogP ≤ 512.55
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
[5-[[1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-5-oxopentyl]-trimethylazanium bromide
CID 139256230
[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 [6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?
The IUPAC name of [6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium (CID 11767892) is [6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium.
What is the SMILES notation for [6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?
The canonical SMILES for [6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)[C@H](C)NC(=O)CCCCC[N+](C)(C)C.
What is the InChIKey of [6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?
The InChIKey is GLSMPQFGUHGQDX-WBCKFURZSA-O. The full InChI is InChI=1S/C44H89N3O2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-46(40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44(49)42(3)45-43(48)38-34-33-37-41-47(4,5)6/h42H,7-41H2,1-6H3/p+1/t42-/m0/s1.
What are the key properties of [6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium?
[6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 693.22 g/mol, XLogP of 12.55, 38 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2S)-1-(dihexadecylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 11767892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).