ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium

C38H84N3O3+3 — CID 21363032

IUPACethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium
SMILESCCCCCCCCCCCCC(C)C(O)COCC(C)OCC(C)[N+](CC)(CCC[N+](C)(C)CC)CCC[N+](C)(C)CC
InChIInChI=1S/C38H84N3O3/c1-12-16-17-18-19-20-21-22-23-24-27-35(5)38(42)34-43-33-37(7)44-32-36(6)41(15-4,30-25-28-39(8,9)13-2)31-26-29-40(10,11)14-3/h35-38,42H,12-34H2,1-11H3/q+3
InChIKeyFDRWFNWVHGLVNC-UHFFFAOYSA-N
MW631.11 g/mol
LogP7.91
Rot. Bonds31

About ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium

ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium (PubChem CID 21363032) has the molecular formula C38H84N3O3+3 and a molecular weight of 631.11 g/mol. Its IUPAC name is ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium.

Molecular Properties

Compound Nameethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium
PubChem CID21363032
Molecular FormulaC38H84N3O3+3
Molecular Weight631.11 g/mol
Exact Mass630.65
IUPAC Nameethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium
SMILESCCCCCCCCCCCCC(C)C(O)COCC(C)OCC(C)[N+](CC)(CCC[N+](C)(C)CC)CCC[N+](C)(C)CC
InChIInChI=1S/C38H84N3O3/c1-12-16-17-18-19-20-21-22-23-24-27-35(5)38(42)34-43-33-37(7)44-32-36(6)41(15-4,30-25-28-39(8,9)13-2)31-26-29-40(10,11)14-3/h35-38,42H,12-34H2,1-11H3/q+3
InChIKeyFDRWFNWVHGLVNC-UHFFFAOYSA-N
XLogP7.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.11
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium?
The IUPAC name of ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium (CID 21363032) is ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium.
What is the SMILES notation for ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium?
The canonical SMILES for ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium is CCCCCCCCCCCCC(C)C(O)COCC(C)OCC(C)[N+](CC)(CCC[N+](C)(C)CC)CCC[N+](C)(C)CC.
What is the InChIKey of ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium?
The InChIKey is FDRWFNWVHGLVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H84N3O3/c1-12-16-17-18-19-20-21-22-23-24-27-35(5)38(42)34-43-33-37(7)44-32-36(6)41(15-4,30-25-28-39(8,9)13-2)31-26-29-40(10,11)14-3/h35-38,42H,12-34H2,1-11H3/q+3.
What are the key properties of ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium?
ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium has a molecular weight of 631.11 g/mol, XLogP of 7.91, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium is sourced from PubChem (CID 21363032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).