2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium

C54H111N6O3+ — CID 54158358

IUPAC2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOCC(C[N+](C)(C)CCNC(=O)NCCCNCCCCNCCCN)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C54H110N6O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49-62-52-53(63-50-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)51-60(3,4)48-47-59-54(61)58-46-40-45-57-43-36-35-42-56-44-39-41-55/h19-22,53,56-57H,5-18,23-52,55H2,1-4H3,(H-,58,59,61)/p+1
InChIKeyOMQQYFKQBAPSIC-UHFFFAOYSA-O
MW892.52 g/mol
LogP12.54
Rot. Bonds52

About 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium

2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium (PubChem CID 54158358) has the molecular formula C54H111N6O3+ and a molecular weight of 892.52 g/mol. Its IUPAC name is 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium.

Molecular Properties

Compound Name2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
PubChem CID54158358
Molecular FormulaC54H111N6O3+
Molecular Weight892.52 g/mol
Exact Mass891.87
IUPAC Name2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOCC(C[N+](C)(C)CCNC(=O)NCCCNCCCCNCCCN)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C54H110N6O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49-62-52-53(63-50-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)51-60(3,4)48-47-59-54(61)58-46-40-45-57-43-36-35-42-56-44-39-41-55/h19-22,53,56-57H,5-18,23-52,55H2,1-4H3,(H-,58,59,61)/p+1
InChIKeyOMQQYFKQBAPSIC-UHFFFAOYSA-O
XLogP12.54
TPSA109.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.52
LogP ≤ 512.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 85043126
2-[[(2S)-2,5-bis(3-aminopropylamino)pentanoyl]amino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride
CID 172946136
2-aminoethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 73158232
3-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-[2-[2,3-bis(octadec-9-enoxy)propyl-methylamino]ethyl]-1-methylurea
CID 123978156
3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
CID 22501671
2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 87298690
2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
CID 71811919
2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium
CID 24898475
2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium
CID 142827904
1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea
CID 161376398
2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium
CID 87254511
(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide
CID 10819608

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium?
The IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium (CID 54158358) is 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium.
What is the SMILES notation for 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium?
The canonical SMILES for 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium is CCCCCCCCC=CCCCCCCCCOCC(C[N+](C)(C)CCNC(=O)NCCCNCCCCNCCCN)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium?
The InChIKey is OMQQYFKQBAPSIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H110N6O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49-62-52-53(63-50-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)51-60(3,4)48-47-59-54(61)58-46-40-45-57-43-36-35-42-56-44-39-41-55/h19-22,53,56-57H,5-18,23-52,55H2,1-4H3,(H-,58,59,61)/p+1.
What are the key properties of 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium?
2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium has a molecular weight of 892.52 g/mol, XLogP of 12.54, 52 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium is sourced from PubChem (CID 54158358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).