1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol

C47H116N20O — CID 88594394

IUPAC1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol
SMILESCCCCC(O)CNCCN(C)CCNCCN(CCNCCN(CCN)CCNCCNC)CCNCCN(CCNCCN(CCN)CCN)CCNCCN(CCNC)CCNCCN
InChIInChI=1S/C47H116N20O/c1-5-6-7-47(68)46-61-17-33-62(4)32-16-56-22-40-66(42-25-58-21-37-64(31-11-51)36-19-55-14-13-52-2)43-27-60-28-45-67(41-24-57-20-35-63(29-9-49)30-10-50)44-26-59-23-39-65(34-15-53-3)38-18-54-12-8-48/h47,52-61,68H,5-46,48-51H2,1-4H3
InChIKeyYKSUCVBCIINNTP-UHFFFAOYSA-N
MW977.58 g/mol
LogP-6.03
Rot. Bonds58

About 1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol

1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol (PubChem CID 88594394) has the molecular formula C47H116N20O and a molecular weight of 977.58 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol
PubChem CID88594394
Molecular FormulaC47H116N20O
Molecular Weight977.58 g/mol
Exact Mass976.96
IUPAC Name1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol
SMILESCCCCC(O)CNCCN(C)CCNCCN(CCNCCN(CCN)CCNCCNC)CCNCCN(CCNCCN(CCN)CCN)CCNCCN(CCNC)CCNCCN
InChIInChI=1S/C47H116N20O/c1-5-6-7-47(68)46-61-17-33-62(4)32-16-56-22-40-66(42-25-58-21-37-64(31-11-51)36-19-55-14-13-52-2)43-27-60-28-45-67(41-24-57-20-35-63(29-9-49)30-10-50)44-26-59-23-39-65(34-15-53-3)38-18-54-12-8-48/h47,52-61,68H,5-46,48-51H2,1-4H3
InChIKeyYKSUCVBCIINNTP-UHFFFAOYSA-N
XLogP-6.03
TPSA264.05 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds58
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.58
LogP ≤ 5-6.03
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol with MolForge

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Related Compounds

N-(2-aminoethyl)-N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethyl-methylamino]ethyl]-N-[2-[2-aminoethyl-[2-[2-aminoethyl(butyl)amino]ethyl]amino]ethyl]-N'-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethyl]pentane-1,5-diamine
CID 160614598
1-[2-[2-[2-[2-aminoethyl-[2-(2-hydroxypentadecylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-(2-hydroxypentadecylamino)ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]octadecan-5-ol
CID 158805135
1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]hexadecan-2-ol;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]tetradecan-2-ol;1-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]tetradecan-2-ol;1-[3-[methyl-[2-(methylamino)ethyl]amino]propylamino]tetradecan-2-ol
CID 161191113
N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 159788489
N'-[2-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]ethane-1,2-diamine
CID 146523021
1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol
CID 162485170
1-[2-(2-aminoethylamino)ethylamino]tetradecan-2-ol
CID 20527041
1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]tetradecan-2-ol;1-[2-[2-aminoethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethyl-(2-hydroxytridecyl)amino]tetradecan-2-ol;1-[2-[2-aminoethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxytridecyl)amino]tetradecan-2-ol;1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethylamino]tetradecan-2-ol;1-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol;methane
CID 162252393
N'-[2-[2-[methyl(propyl)amino]ethylamino]ethyl]ethane-1,2-diamine
CID 154558458
N'-[2-[2-[2-aminoethyl-[2-(ethylamino)ethyl]amino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 145374595
N-(2-aminoethyl)-N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethyl-methylamino]ethyl]-N-[2-[2-aminoethyl-[2-[2-aminoethyl(butyl)amino]ethyl]amino]ethyl]-N'-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]pentane-1,5-diamine
CID 159450647
N-methyl-N'-[2-[methyl(pentyl)amino]ethyl]ethane-1,2-diamine
CID 90738299

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol?
The IUPAC name of 1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol (CID 88594394) is 1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol.
What is the SMILES notation for 1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol?
The canonical SMILES for 1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol is CCCCC(O)CNCCN(C)CCNCCN(CCNCCN(CCN)CCNCCNC)CCNCCN(CCNCCN(CCN)CCN)CCNCCN(CCNC)CCNCCN.
What is the InChIKey of 1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol?
The InChIKey is YKSUCVBCIINNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H116N20O/c1-5-6-7-47(68)46-61-17-33-62(4)32-16-56-22-40-66(42-25-58-21-37-64(31-11-51)36-19-55-14-13-52-2)43-27-60-28-45-67(41-24-57-20-35-63(29-9-49)30-10-50)44-26-59-23-39-65(34-15-53-3)38-18-54-12-8-48/h47,52-61,68H,5-46,48-51H2,1-4H3.
What are the key properties of 1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol?
1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol has a molecular weight of 977.58 g/mol, XLogP of -6.03, 58 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethylamino)ethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-[2-(methylamino)ethylamino]ethyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl-methylamino]ethylamino]hexan-2-ol is sourced from PubChem (CID 88594394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).