1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol

C33H71N9O7+2 — CID 143318339

IUPAC1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol
SMILESNC(COCC(COCC(O)CN1CCNCC1)(COCC(O)CN1CCNCC1)COCC(O)CN1CC[NH2+]CC1)CN1CC[NH2+]CC1
InChIInChI=1S/C33H69N9O7/c34-29(17-39-9-1-35-2-10-39)21-46-25-33(26-47-22-30(43)18-40-11-3-36-4-12-40,27-48-23-31(44)19-41-13-5-37-6-14-41)28-49-24-32(45)20-42-15-7-38-8-16-42/h29-32,35-38,43-45H,1-28,34H2/p+2
InChIKeyWSLORGNSNPWVME-UHFFFAOYSA-P
MW705.99 g/mol
LogP-6.98
Rot. Bonds24

About 1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol

1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol (PubChem CID 143318339) has the molecular formula C33H71N9O7+2 and a molecular weight of 705.99 g/mol. Its IUPAC name is 1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol
PubChem CID143318339
Molecular FormulaC33H71N9O7+2
Molecular Weight705.99 g/mol
Exact Mass705.55
IUPAC Name1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol
SMILESNC(COCC(COCC(O)CN1CCNCC1)(COCC(O)CN1CCNCC1)COCC(O)CN1CC[NH2+]CC1)CN1CC[NH2+]CC1
InChIInChI=1S/C33H69N9O7/c34-29(17-39-9-1-35-2-10-39)21-46-25-33(26-47-22-30(43)18-40-11-3-36-4-12-40,27-48-23-31(44)19-41-13-5-37-6-14-41)28-49-24-32(45)20-42-15-7-38-8-16-42/h29-32,35-38,43-45H,1-28,34H2/p+2
InChIKeyWSLORGNSNPWVME-UHFFFAOYSA-P
XLogP-6.98
TPSA193.87 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.99
LogP ≤ 5-6.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-[4-[[3-[2-[[3-(1,3-diazinan-1-yl)-2-hydroxypropoxy]methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-2-hydroxypropyl]amino]-2-pyridinyl]-4-pyridinyl]amino]-3-[3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2,2-bis[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]propan-2-ol
CID 159155449
1-[2-methoxy-3-[2-methoxy-3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]propyl]-1,4,7,10-tetrazacyclododecane
CID 18924355
1-[(2E)-penta-2,4-dien-2-yl]oxy-3-piperazin-1-ylpropan-2-ol
CID 145119463
(2R)-1-cyclohexyloxy-3-piperazin-1-ylpropan-2-ol
CID 1132916
(2R)-1-piperazin-1-ylbutan-2-ol;dihydrochloride
CID 178200129
1-piperazin-1-yl-3-(4-propoxyphenoxy)propan-2-ol
CID 65449830
piperazine;1-piperazin-1-ylpropan-2-ol
CID 174899588
1-[(3-chlorophenyl)methoxy]-3-piperazin-1-ylpropan-2-ol
CID 65447764
1-piperazin-1-yl-3-(3-pyridin-4-ylpropoxy)propan-2-ol
CID 65447571
3-[3-(2,3-dihydroxypropoxy)-2-[[3-(2,3-dihydroxypropoxy)-2,2-bis(2,3-dihydroxypropoxymethyl)propoxy]methyl]-2-(2,3-dihydroxypropoxymethyl)propoxy]propane-1,2-diol
CID 137404860
1-(methylamino)-3-piperazin-1-ylpropan-2-ol
CID 15255603
[2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate
CID 10831185

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol?
The IUPAC name of 1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol (CID 143318339) is 1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol.
What is the SMILES notation for 1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol?
The canonical SMILES for 1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol is NC(COCC(COCC(O)CN1CCNCC1)(COCC(O)CN1CCNCC1)COCC(O)CN1CC[NH2+]CC1)CN1CC[NH2+]CC1.
What is the InChIKey of 1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol?
The InChIKey is WSLORGNSNPWVME-UHFFFAOYSA-P. The full InChI is InChI=1S/C33H69N9O7/c34-29(17-39-9-1-35-2-10-39)21-46-25-33(26-47-22-30(43)18-40-11-3-36-4-12-40,27-48-23-31(44)19-41-13-5-37-6-14-41)28-49-24-32(45)20-42-15-7-38-8-16-42/h29-32,35-38,43-45H,1-28,34H2/p+2.
What are the key properties of 1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol?
1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol has a molecular weight of 705.99 g/mol, XLogP of -6.98, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-amino-3-piperazin-4-ium-1-ylpropoxy)methyl]-3-(2-hydroxy-3-piperazin-1-ylpropoxy)-2-[(2-hydroxy-3-piperazin-1-ylpropoxy)methyl]propoxy]-3-piperazin-4-ium-1-ylpropan-2-ol is sourced from PubChem (CID 143318339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).