dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium

C46H96N4O4+2 — CID 71613992

IUPACdodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)C(CO)C(=O)NCCCCCCCCCCCCNC(=O)[C@H](CO)[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C46H94N4O4/c1-7-9-11-13-15-17-23-27-31-35-39-49(3,4)43(41-51)45(53)47-37-33-29-25-21-19-20-22-26-30-34-38-48-46(54)44(42-52)50(5,6)40-36-32-28-24-18-16-14-12-10-8-2/h43-44,51-52H,7-42H2,1-6H3/p+2/t43-,44?/m0/s1
InChIKeyKYSDTYJJPSOMNW-XASUVLGYSA-P
MW769.30 g/mol
LogP9.84
Rot. Bonds41

About dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium

dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium (PubChem CID 71613992) has the molecular formula C46H96N4O4+2 and a molecular weight of 769.30 g/mol. Its IUPAC name is dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium
PubChem CID71613992
Molecular FormulaC46H96N4O4+2
Molecular Weight769.30 g/mol
Exact Mass768.74
IUPAC Namedodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)C(CO)C(=O)NCCCCCCCCCCCCNC(=O)[C@H](CO)[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C46H94N4O4/c1-7-9-11-13-15-17-23-27-31-35-39-49(3,4)43(41-51)45(53)47-37-33-29-25-21-19-20-22-26-30-34-38-48-46(54)44(42-52)50(5,6)40-36-32-28-24-18-16-14-12-10-8-2/h43-44,51-52H,7-42H2,1-6H3/p+2/t43-,44?/m0/s1
InChIKeyKYSDTYJJPSOMNW-XASUVLGYSA-P
XLogP9.84
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.30
LogP ≤ 59.84
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium?
The IUPAC name of dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium (CID 71613992) is dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium.
What is the SMILES notation for dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium?
The canonical SMILES for dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)C(CO)C(=O)NCCCCCCCCCCCCNC(=O)[C@H](CO)[N+](C)(C)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium?
The InChIKey is KYSDTYJJPSOMNW-XASUVLGYSA-P. The full InChI is InChI=1S/C46H94N4O4/c1-7-9-11-13-15-17-23-27-31-35-39-49(3,4)43(41-51)45(53)47-37-33-29-25-21-19-20-22-26-30-34-38-48-46(54)44(42-52)50(5,6)40-36-32-28-24-18-16-14-12-10-8-2/h43-44,51-52H,7-42H2,1-6H3/p+2/t43-,44?/m0/s1.
What are the key properties of dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium?
dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium has a molecular weight of 769.30 g/mol, XLogP of 9.84, 41 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium is sourced from PubChem (CID 71613992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).