[(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium

C34H74N2O2+2 — CID 100928868

IUPAC[(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium
SMILESCCCCCCCCCCCCO[C@@H](C[N+](C)(C)C)[C@@H](C[N+](C)(C)C)OCCCCCCCCCCCC
InChIInChI=1S/C34H74N2O2/c1-9-11-13-15-17-19-21-23-25-27-29-37-33(31-35(3,4)5)34(32-36(6,7)8)38-30-28-26-24-22-20-18-16-14-12-10-2/h33-34H,9-32H2,1-8H3/q+2/t33-,34+
InChIKeyYHYYXJGZLVCJNY-AQOUDTPCSA-N
MW542.98 g/mol
LogP9.01
Rot. Bonds29

About [(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium

[(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium (PubChem CID 100928868) has the molecular formula C34H74N2O2+2 and a molecular weight of 542.98 g/mol. Its IUPAC name is [(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium
PubChem CID100928868
Molecular FormulaC34H74N2O2+2
Molecular Weight542.98 g/mol
Exact Mass542.57
IUPAC Name[(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium
SMILESCCCCCCCCCCCCO[C@@H](C[N+](C)(C)C)[C@@H](C[N+](C)(C)C)OCCCCCCCCCCCC
InChIInChI=1S/C34H74N2O2/c1-9-11-13-15-17-19-21-23-25-27-29-37-33(31-35(3,4)5)34(32-36(6,7)8)38-30-28-26-24-22-20-18-16-14-12-10-2/h33-34H,9-32H2,1-8H3/q+2/t33-,34+
InChIKeyYHYYXJGZLVCJNY-AQOUDTPCSA-N
XLogP9.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.98
LogP ≤ 59.01
H-Bond Donors ≤ 50
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

2-dodecoxytetradecyl(trimethyl)azanium
CID 175487629
(3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium
CID 87898833
ethane;[4-[ethyl(methyl)azaniumyl]-2,3-bis[(Z)-octadec-9-enoxy]butyl]-trimethylazanium
CID 142827900
ethoxy-[9-[ethoxy(dimethyl)azaniumyl]-5-hydroxy-2,3,7,8-tetra(tetradecoxy)nonyl]-dimethylazanium
CID 11182491
(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
trimethyl(1-tetradecoxyethyl)azanium
CID 19964252
trimethyl(1-tridecoxyethyl)azanium
CID 19964271
trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
CID 10122548
3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride
CID 22463719
dimethyl-bis(1-octadecoxyethyl)azanium chloride
CID 19357529
dimethyl-bis(1-octadecoxypropyl)azanium
CID 146225561
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium?
The IUPAC name of [(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium (CID 100928868) is [(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium.
What is the SMILES notation for [(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium?
The canonical SMILES for [(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium is CCCCCCCCCCCCO[C@@H](C[N+](C)(C)C)[C@@H](C[N+](C)(C)C)OCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium?
The InChIKey is YHYYXJGZLVCJNY-AQOUDTPCSA-N. The full InChI is InChI=1S/C34H74N2O2/c1-9-11-13-15-17-19-21-23-25-27-29-37-33(31-35(3,4)5)34(32-36(6,7)8)38-30-28-26-24-22-20-18-16-14-12-10-2/h33-34H,9-32H2,1-8H3/q+2/t33-,34+.
What are the key properties of [(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium?
[(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium has a molecular weight of 542.98 g/mol, XLogP of 9.01, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium is sourced from PubChem (CID 100928868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).