3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide

C90H183N7O3 — CID 174289694

IUPAC3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCCNC(=O)CCN(CCC(=O)NCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CCC(=O)NCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C90H183N7O3/c1-7-13-19-25-31-37-43-49-55-61-76-94(77-62-56-50-44-38-32-26-20-14-8-2)82-67-73-91-88(98)70-85-97(86-71-89(99)92-74-68-83-95(78-63-57-51-45-39-33-27-21-15-9-3)79-64-58-52-46-40-34-28-22-16-10-4)87-72-90(100)93-75-69-84-96(80-65-59-53-47-41-35-29-23-17-11-5)81-66-60-54-48-42-36-30-24-18-12-6/h7-87H2,1-6H3,(H,91,98)(H,92,99)(H,93,100)
InChIKeySPWQWGYNISGFIB-UHFFFAOYSA-N
MW1411.50 g/mol
LogP25.41
Rot. Bonds87

About 3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide

3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide (PubChem CID 174289694) has the molecular formula C90H183N7O3 and a molecular weight of 1411.50 g/mol. Its IUPAC name is 3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide.

Molecular Properties

Compound Name3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
PubChem CID174289694
Molecular FormulaC90H183N7O3
Molecular Weight1411.50 g/mol
Exact Mass1410.44
IUPAC Name3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCCNC(=O)CCN(CCC(=O)NCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CCC(=O)NCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C90H183N7O3/c1-7-13-19-25-31-37-43-49-55-61-76-94(77-62-56-50-44-38-32-26-20-14-8-2)82-67-73-91-88(98)70-85-97(86-71-89(99)92-74-68-83-95(78-63-57-51-45-39-33-27-21-15-9-3)79-64-58-52-46-40-34-28-22-16-10-4)87-72-90(100)93-75-69-84-96(80-65-59-53-47-41-35-29-23-17-11-5)81-66-60-54-48-42-36-30-24-18-12-6/h7-87H2,1-6H3,(H,91,98)(H,92,99)(H,93,100)
InChIKeySPWQWGYNISGFIB-UHFFFAOYSA-N
XLogP25.41
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds87
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001411.50
LogP ≤ 525.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-3-[hexyl(2-hydroxyethyl)amino]propanamide
CID 58105400
3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 58105445
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
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-[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-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
CID 58105724
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
N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-octylamino]propanamide
CID 101430189
N-[3-[3-[bis[3-(tetradecanoylamino)propyl]amino]propyl-[3-(tetradecanoylamino)propyl]amino]propyl]tetradecanamide
CID 88929141
N'-[4-(dibutylamino)butyl]-N-dodecylbutanediamide
CID 146463199
3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide
CID 46240570

Frequently Asked Questions

What is the IUPAC name of 3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide?
The IUPAC name of 3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide (CID 174289694) is 3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide.
What is the SMILES notation for 3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide?
The canonical SMILES for 3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide is CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCNC(=O)CCN(CCC(=O)NCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CCC(=O)NCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide?
The InChIKey is SPWQWGYNISGFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H183N7O3/c1-7-13-19-25-31-37-43-49-55-61-76-94(77-62-56-50-44-38-32-26-20-14-8-2)82-67-73-91-88(98)70-85-97(86-71-89(99)92-74-68-83-95(78-63-57-51-45-39-33-27-21-15-9-3)79-64-58-52-46-40-34-28-22-16-10-4)87-72-90(100)93-75-69-84-96(80-65-59-53-47-41-35-29-23-17-11-5)81-66-60-54-48-42-36-30-24-18-12-6/h7-87H2,1-6H3,(H,91,98)(H,92,99)(H,93,100).
What are the key properties of 3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide?
3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide has a molecular weight of 1411.50 g/mol, XLogP of 25.41, 87 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide is sourced from PubChem (CID 174289694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).