3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium

C34H66N4O+2 — CID 10628075

IUPAC3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\C(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCN
InChIInChI=1S/C34H65N4O/c1-30(2)17-12-18-31(3)19-13-20-32(4)21-14-22-33(5)29-34(39)36-24-16-28-38(8,9)26-11-10-25-37(6,7)27-15-23-35/h17,19,21,29H,10-16,18,20,22-28,35H2,1-9H3/q+1/p+1/b31-19+,32-21+,33-29-
InChIKeyCENDAKYLVBQITO-NRGYNBSRSA-O
MW546.93 g/mol
LogP6.92
Rot. Bonds22

About 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium

3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium (PubChem CID 10628075) has the molecular formula C34H66N4O+2 and a molecular weight of 546.93 g/mol. Its IUPAC name is 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium.

Molecular Properties

Compound Name3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium
PubChem CID10628075
Molecular FormulaC34H66N4O+2
Molecular Weight546.93 g/mol
Exact Mass546.52
IUPAC Name3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\C(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCN
InChIInChI=1S/C34H65N4O/c1-30(2)17-12-18-31(3)19-13-20-32(4)21-14-22-33(5)29-34(39)36-24-16-28-38(8,9)26-11-10-25-37(6,7)27-15-23-35/h17,19,21,29H,10-16,18,20,22-28,35H2,1-9H3/q+1/p+1/b31-19+,32-21+,33-29-
InChIKeyCENDAKYLVBQITO-NRGYNBSRSA-O
XLogP6.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium?
The IUPAC name of 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium (CID 10628075) is 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium.
What is the SMILES notation for 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium?
The canonical SMILES for 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\C(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCN.
What is the InChIKey of 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium?
The InChIKey is CENDAKYLVBQITO-NRGYNBSRSA-O. The full InChI is InChI=1S/C34H65N4O/c1-30(2)17-12-18-31(3)19-13-20-32(4)21-14-22-33(5)29-34(39)36-24-16-28-38(8,9)26-11-10-25-37(6,7)27-15-23-35/h17,19,21,29H,10-16,18,20,22-28,35H2,1-9H3/q+1/p+1/b31-19+,32-21+,33-29-.
What are the key properties of 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium?
3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium has a molecular weight of 546.93 g/mol, XLogP of 6.92, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-[4-[dimethyl-[3-[[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoyl]amino]propyl]azaniumyl]butyl]-dimethylazanium is sourced from PubChem (CID 10628075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).