N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide

C89H182N6O8 — CID 176935587

IUPACN-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide
SMILESCCCCCCCCCCC(O)CN(CCCCNC(=O)CCN(CCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CCC(=O)NCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C89H182N6O8/c1-7-13-19-25-31-37-43-49-60-82(96)76-93(77-83(97)61-50-44-38-32-26-20-14-8-2)71-56-55-68-90-88(102)66-74-92(70-57-58-72-94(78-84(98)62-51-45-39-33-27-21-15-9-3)79-85(99)63-52-46-40-34-28-22-16-10-4)75-67-89(103)91-69-59-73-95(80-86(100)64-53-47-41-35-29-23-17-11-5)81-87(101)65-54-48-42-36-30-24-18-12-6/h82-87,96-101H,7-81H2,1-6H3,(H,90,102)(H,91,103)
InChIKeyQGXADRKUHJRPOV-UHFFFAOYSA-N
MW1464.47 g/mol
LogP20.51
Rot. Bonds86

About N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide

N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide (PubChem CID 176935587) has the molecular formula C89H182N6O8 and a molecular weight of 1464.47 g/mol. Its IUPAC name is N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide.

Molecular Properties

Compound NameN-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide
PubChem CID176935587
Molecular FormulaC89H182N6O8
Molecular Weight1464.47 g/mol
Exact Mass1463.40
IUPAC NameN-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide
SMILESCCCCCCCCCCC(O)CN(CCCCNC(=O)CCN(CCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CCC(=O)NCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C89H182N6O8/c1-7-13-19-25-31-37-43-49-60-82(96)76-93(77-83(97)61-50-44-38-32-26-20-14-8-2)71-56-55-68-90-88(102)66-74-92(70-57-58-72-94(78-84(98)62-51-45-39-33-27-21-15-9-3)79-85(99)63-52-46-40-34-28-22-16-10-4)75-67-89(103)91-69-59-73-95(80-86(100)64-53-47-41-35-29-23-17-11-5)81-87(101)65-54-48-42-36-30-24-18-12-6/h82-87,96-101H,7-81H2,1-6H3,(H,90,102)(H,91,103)
InChIKeyQGXADRKUHJRPOV-UHFFFAOYSA-N
XLogP20.51
TPSA192.54 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds86
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001464.47
LogP ≤ 520.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide with MolForge

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Related Compounds

3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
CID 174289694
3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 58105445
N-dodecyl-3-[hexyl(2-hydroxyethyl)amino]propanamide
CID 58105400
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
undecyl 3-[2-[3-[2-[[3-[2-[[2-(dodecylamino)-2-oxoethyl]-(2-hydroxytetradecyl)amino]ethylamino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoylamino]ethyl-tetradecylamino]propanoate
CID 168851315
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[2-[[3-(dodecylamino)-3-oxopropyl]-[3-oxo-3-(tridecylamino)propyl]amino]ethyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 139468441
3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
CID 58105724
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-decylpropanamide
CID 118180367
3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 46241399
3-[2-hydroxyethyl(5-hydroxypentyl)amino]-N-pentadecylpropanamide
CID 58040540
3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125
N'-[4-(dibutylamino)butyl]-N-dodecylbutanediamide
CID 146463199

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide?
The IUPAC name of N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide (CID 176935587) is N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide.
What is the SMILES notation for N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide?
The canonical SMILES for N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide is CCCCCCCCCCC(O)CN(CCCCNC(=O)CCN(CCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CCC(=O)NCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC.
What is the InChIKey of N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide?
The InChIKey is QGXADRKUHJRPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H182N6O8/c1-7-13-19-25-31-37-43-49-60-82(96)76-93(77-83(97)61-50-44-38-32-26-20-14-8-2)71-56-55-68-90-88(102)66-74-92(70-57-58-72-94(78-84(98)62-51-45-39-33-27-21-15-9-3)79-85(99)63-52-46-40-34-28-22-16-10-4)75-67-89(103)91-69-59-73-95(80-86(100)64-53-47-41-35-29-23-17-11-5)81-87(101)65-54-48-42-36-30-24-18-12-6/h82-87,96-101H,7-81H2,1-6H3,(H,90,102)(H,91,103).
What are the key properties of N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide?
N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide has a molecular weight of 1464.47 g/mol, XLogP of 20.51, 86 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide is sourced from PubChem (CID 176935587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).