1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol

C26H57N5O5 — CID 90974274

IUPAC1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol
SMILESCCC(O)CN(CCN1CCN(CC(C)O)CC1)CCN(CCN(CC(C)O)CC(C)O)CC(C)O
InChIInChI=1S/C26H57N5O5/c1-6-26(36)21-30(12-9-27-7-10-28(11-8-27)17-22(2)32)14-13-29(18-23(3)33)15-16-31(19-24(4)34)20-25(5)35/h22-26,32-36H,6-21H2,1-5H3
InChIKeyVBROBLRUZXPNFE-UHFFFAOYSA-N
MW519.77 g/mol
LogP-1.20
Rot. Bonds20

About 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol

1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol (PubChem CID 90974274) has the molecular formula C26H57N5O5 and a molecular weight of 519.77 g/mol. Its IUPAC name is 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol
PubChem CID90974274
Molecular FormulaC26H57N5O5
Molecular Weight519.77 g/mol
Exact Mass519.44
IUPAC Name1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol
SMILESCCC(O)CN(CCN1CCN(CC(C)O)CC1)CCN(CCN(CC(C)O)CC(C)O)CC(C)O
InChIInChI=1S/C26H57N5O5/c1-6-26(36)21-30(12-9-27-7-10-28(11-8-27)17-22(2)32)14-13-29(18-23(3)33)15-16-31(19-24(4)34)20-25(5)35/h22-26,32-36H,6-21H2,1-5H3
InChIKeyVBROBLRUZXPNFE-UHFFFAOYSA-N
XLogP-1.20
TPSA117.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.77
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[2-hydroxypropyl-[2-[2-hydroxypropyl-[2-[2-hydroxypropyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]ethyl]amino]ethyl]amino]butan-2-ol
CID 91079735
1-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol
CID 91458749
1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol
CID 46901149
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-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
1-[methyl(2-pyrrolidin-1-ylethyl)amino]butan-2-ol
CID 63207611
1-[bis[2-(dimethylamino)ethyl]amino]butan-2-ol
CID 22055175
1-[2-hydroxypropyl(pentyl)amino]butan-2-ol
CID 23423726
1-[4-(3-methylbutyl)piperazin-1-yl]butan-2-ol
CID 58721625
iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
CID 164850270
1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol
CID 91430830

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol?
The IUPAC name of 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol (CID 90974274) is 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol.
What is the SMILES notation for 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol?
The canonical SMILES for 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol is CCC(O)CN(CCN1CCN(CC(C)O)CC1)CCN(CCN(CC(C)O)CC(C)O)CC(C)O.
What is the InChIKey of 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol?
The InChIKey is VBROBLRUZXPNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H57N5O5/c1-6-26(36)21-30(12-9-27-7-10-28(11-8-27)17-22(2)32)14-13-29(18-23(3)33)15-16-31(19-24(4)34)20-25(5)35/h22-26,32-36H,6-21H2,1-5H3.
What are the key properties of 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol?
1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol has a molecular weight of 519.77 g/mol, XLogP of -1.20, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethyl]amino]butan-2-ol is sourced from PubChem (CID 90974274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).