[(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium

C49H98NO4+ — CID 134205134

IUPAC[(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)CC[C@@H](C(=O)OCCCCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C49H98NO4/c1-7-10-13-16-19-22-25-27-29-32-35-38-41-46(42-39-36-33-30-28-26-23-20-17-14-11-8-2)54-48(51)44-43-47(50(4,5)6)49(52)53-45-40-37-34-31-24-21-18-15-12-9-3/h46-47H,7-45H2,1-6H3/q+1/t47-/m0/s1
InChIKeyZLOWCVVDTYFFIY-MFERNQICSA-N
MW765.33 g/mol
LogP15.40
Rot. Bonds43

About [(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium

[(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium (PubChem CID 134205134) has the molecular formula C49H98NO4+ and a molecular weight of 765.33 g/mol. Its IUPAC name is [(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium
PubChem CID134205134
Molecular FormulaC49H98NO4+
Molecular Weight765.33 g/mol
Exact Mass764.75
IUPAC Name[(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)CC[C@@H](C(=O)OCCCCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C49H98NO4/c1-7-10-13-16-19-22-25-27-29-32-35-38-41-46(42-39-36-33-30-28-26-23-20-17-14-11-8-2)54-48(51)44-43-47(50(4,5)6)49(52)53-45-40-37-34-31-24-21-18-15-12-9-3/h46-47H,7-45H2,1-6H3/q+1/t47-/m0/s1
InChIKeyZLOWCVVDTYFFIY-MFERNQICSA-N
XLogP15.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.33
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide
CID 51059952
(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium
CID 51059941
(1-butoxy-1-oxododecan-2-yl)-trimethylazanium
CID 51059959
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride
CID 51059942
heptadecan-9-yl hexanoate
CID 163299458
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
pentadecan-8-yl butanoate
CID 164875629

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium?
The IUPAC name of [(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium (CID 134205134) is [(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium.
What is the SMILES notation for [(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium?
The canonical SMILES for [(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC(=O)CC[C@@H](C(=O)OCCCCCCCCCCCC)[N+](C)(C)C.
What is the InChIKey of [(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium?
The InChIKey is ZLOWCVVDTYFFIY-MFERNQICSA-N. The full InChI is InChI=1S/C49H98NO4/c1-7-10-13-16-19-22-25-27-29-32-35-38-41-46(42-39-36-33-30-28-26-23-20-17-14-11-8-2)54-48(51)44-43-47(50(4,5)6)49(52)53-45-40-37-34-31-24-21-18-15-12-9-3/h46-47H,7-45H2,1-6H3/q+1/t47-/m0/s1.
What are the key properties of [(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium?
[(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium has a molecular weight of 765.33 g/mol, XLogP of 15.40, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium is sourced from PubChem (CID 134205134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).