[3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium

C40H95N8O5+5 — CID 153490889

IUPAC[3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium
SMILESCCC[N+](C)(C)CC(O)CN(CCN(CCN(CC(O)C[N+](C)(C)CCC)CC(O)C[N+](C)(C)CCC)CC(O)C[N+](C)(C)C)CC(O)C[N+](C)(C)C
InChIInChI=1S/C40H95N8O5/c1-16-23-46(10,11)33-38(51)28-42(27-37(50)32-45(7,8)9)21-19-41(26-36(49)31-44(4,5)6)20-22-43(29-39(52)34-47(12,13)24-17-2)30-40(53)35-48(14,15)25-18-3/h36-40,49-53H,16-35H2,1-15H3/q+5
InChIKeyMCSJUUDZYROTNN-UHFFFAOYSA-N
MW768.25 g/mol
LogP-0.43
Rot. Bonds32

About [3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium

[3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium (PubChem CID 153490889) has the molecular formula C40H95N8O5+5 and a molecular weight of 768.25 g/mol. Its IUPAC name is [3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium
PubChem CID153490889
Molecular FormulaC40H95N8O5+5
Molecular Weight768.25 g/mol
Exact Mass767.74
IUPAC Name[3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium
SMILESCCC[N+](C)(C)CC(O)CN(CCN(CCN(CC(O)C[N+](C)(C)CCC)CC(O)C[N+](C)(C)CCC)CC(O)C[N+](C)(C)C)CC(O)C[N+](C)(C)C
InChIInChI=1S/C40H95N8O5/c1-16-23-46(10,11)33-38(51)28-42(27-37(50)32-45(7,8)9)21-19-41(26-36(49)31-44(4,5)6)20-22-43(29-39(52)34-47(12,13)24-17-2)30-40(53)35-48(14,15)25-18-3/h36-40,49-53H,16-35H2,1-15H3/q+5
InChIKeyMCSJUUDZYROTNN-UHFFFAOYSA-N
XLogP-0.43
TPSA110.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.25
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[bis[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-dimethyl-propylazanium
CID 140877293
2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027381
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027380
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952
[3-[2-aminoethyl-[2-(1-methoxypentan-2-yloxyamino)ethyl]amino]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium
CID 59687872
1-[2-hydroxydodecyl-[2-[2-hydroxydodecyl-[2-[4-[2-[2-hydroxydodecyl(2-hydroxyundecyl)amino]ethyl]piperazin-1-yl]ethyl]amino]ethyl]amino]tetradecan-2-ol
CID 163496629
1-[2-(dipropylamino)ethyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19890051
(3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride
CID 88963062
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-(dibutylamino)undecan-2-ol
CID 101275149
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473

Frequently Asked Questions

What is the IUPAC name of [3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium (CID 153490889) is [3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium is CCC[N+](C)(C)CC(O)CN(CCN(CCN(CC(O)C[N+](C)(C)CCC)CC(O)C[N+](C)(C)CCC)CC(O)C[N+](C)(C)C)CC(O)C[N+](C)(C)C.
What is the InChIKey of [3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium?
The InChIKey is MCSJUUDZYROTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H95N8O5/c1-16-23-46(10,11)33-38(51)28-42(27-37(50)32-45(7,8)9)21-19-41(26-36(49)31-44(4,5)6)20-22-43(29-39(52)34-47(12,13)24-17-2)30-40(53)35-48(14,15)25-18-3/h36-40,49-53H,16-35H2,1-15H3/q+5.
What are the key properties of [3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium?
[3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium has a molecular weight of 768.25 g/mol, XLogP of -0.43, 32 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[bis[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]amino]ethyl-[2-[[3-[dimethyl(propyl)azaniumyl]-2-hydroxypropyl]-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]ethyl]amino]-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 153490889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).