2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium

C24H55N4O12+ — CID 87640620

IUPAC2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium
SMILESOCC(O)CNCC[N+](CCN(CCN(CC(O)CO)CC(O)CO)CC(O)CO)(CC(O)CO)CC(O)CO
InChIInChI=1S/C24H55N4O12/c29-13-19(35)7-25-1-5-28(11-23(39)17-33,12-24(40)18-34)6-4-26(8-20(36)14-30)2-3-27(9-21(37)15-31)10-22(38)16-32/h19-25,29-40H,1-18H2/q+1
InChIKeySPCLVKFQTWXOFT-UHFFFAOYSA-N
MW591.72 g/mol
LogP-7.88
Rot. Bonds27

About 2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium

2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium (PubChem CID 87640620) has the molecular formula C24H55N4O12+ and a molecular weight of 591.72 g/mol. Its IUPAC name is 2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium.

Molecular Properties

Compound Name2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium
PubChem CID87640620
Molecular FormulaC24H55N4O12+
Molecular Weight591.72 g/mol
Exact Mass591.38
IUPAC Name2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium
SMILESOCC(O)CNCC[N+](CCN(CCN(CC(O)CO)CC(O)CO)CC(O)CO)(CC(O)CO)CC(O)CO
InChIInChI=1S/C24H55N4O12/c29-13-19(35)7-25-1-5-28(11-23(39)17-33,12-24(40)18-34)6-4-26(8-20(36)14-30)2-3-27(9-21(37)15-31)10-22(38)16-32/h19-25,29-40H,1-18H2/q+1
InChIKeySPCLVKFQTWXOFT-UHFFFAOYSA-N
XLogP-7.88
TPSA261.27 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 5-7.88
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

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 2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium?
The IUPAC name of 2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium (CID 87640620) is 2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium.
What is the SMILES notation for 2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium?
The canonical SMILES for 2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium is OCC(O)CNCC[N+](CCN(CCN(CC(O)CO)CC(O)CO)CC(O)CO)(CC(O)CO)CC(O)CO.
What is the InChIKey of 2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium?
The InChIKey is SPCLVKFQTWXOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H55N4O12/c29-13-19(35)7-25-1-5-28(11-23(39)17-33,12-24(40)18-34)6-4-26(8-20(36)14-30)2-3-27(9-21(37)15-31)10-22(38)16-32/h19-25,29-40H,1-18H2/q+1.
What are the key properties of 2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium?
2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium has a molecular weight of 591.72 g/mol, XLogP of -7.88, 27 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2,3-dihydroxypropyl)amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl-bis(2,3-dihydroxypropyl)-[2-(2,3-dihydroxypropylamino)ethyl]azanium is sourced from PubChem (CID 87640620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).