2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate

C61H123BrN4O7 — CID 165079275

IUPAC2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CCO)C1CC1.NC1CC1.OCCBr.OCCNC1CC1
InChIInChI=1S/C51H100N2O5.C5H11NO.C3H7N.C2H5BrO/c1-5-9-13-17-19-25-33-47(31-23-15-11-7-3)45-57-50(55)35-27-21-29-39-52(41-42-53(43-44-54)49-37-38-49)40-30-22-28-36-51(56)58-46-48(32-24-16-12-8-4)34-26-20-18-14-10-6-2;7-4-3-6-5-1-2-5;4-3-1-2-3;3-1-2-4/h47-49,54H,5-46H2,1-4H3;5-7H,1-4H2;3H,1-2,4H2;4H,1-2H2
InChIKeyUVRSHMHLBMJCPI-UHFFFAOYSA-N
MW1104.58 g/mol
LogP13.84
Rot. Bonds50

About 2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate

2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate (PubChem CID 165079275) has the molecular formula C61H123BrN4O7 and a molecular weight of 1104.58 g/mol. Its IUPAC name is 2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate.

Molecular Properties

Compound Name2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
PubChem CID165079275
Molecular FormulaC61H123BrN4O7
Molecular Weight1104.58 g/mol
Exact Mass1102.86
IUPAC Name2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CCO)C1CC1.NC1CC1.OCCBr.OCCNC1CC1
InChIInChI=1S/C51H100N2O5.C5H11NO.C3H7N.C2H5BrO/c1-5-9-13-17-19-25-33-47(31-23-15-11-7-3)45-57-50(55)35-27-21-29-39-52(41-42-53(43-44-54)49-37-38-49)40-30-22-28-36-51(56)58-46-48(32-24-16-12-8-4)34-26-20-18-14-10-6-2;7-4-3-6-5-1-2-5;4-3-1-2-3;3-1-2-4/h47-49,54H,5-46H2,1-4H3;5-7H,1-4H2;3H,1-2,4H2;4H,1-2H2
InChIKeyUVRSHMHLBMJCPI-UHFFFAOYSA-N
XLogP13.84
TPSA157.82 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds50
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.58
LogP ≤ 513.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate with MolForge

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Related Compounds

2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164962394
undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773655
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
2-octyldecyl 6-[2-hydroxyethyl-[2-[[6-(2-octyldecoxy)-6-oxohexyl]-(oxan-4-yl)amino]ethyl]amino]hexanoate
CID 169317655
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
CID 169317504
2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773544
2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate
CID 170609404
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789

Frequently Asked Questions

What is the IUPAC name of 2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The IUPAC name of 2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate (CID 165079275) is 2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate.
What is the SMILES notation for 2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The canonical SMILES for 2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CCO)C1CC1.NC1CC1.OCCBr.OCCNC1CC1.
What is the InChIKey of 2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The InChIKey is UVRSHMHLBMJCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H100N2O5.C5H11NO.C3H7N.C2H5BrO/c1-5-9-13-17-19-25-33-47(31-23-15-11-7-3)45-57-50(55)35-27-21-29-39-52(41-42-53(43-44-54)49-37-38-49)40-30-22-28-36-51(56)58-46-48(32-24-16-12-8-4)34-26-20-18-14-10-6-2;7-4-3-6-5-1-2-5;4-3-1-2-3;3-1-2-4/h47-49,54H,5-46H2,1-4H3;5-7H,1-4H2;3H,1-2,4H2;4H,1-2H2.
What are the key properties of 2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate has a molecular weight of 1104.58 g/mol, XLogP of 13.84, 50 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate is sourced from PubChem (CID 165079275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).