1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol

C90H177N3O9 — CID 171658636

IUPAC1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN(CCCOCc1cc(COCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)cc(COCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)c1)CC(O)CCCCCCCCCC
InChIInChI=1S/C90H177N3O9/c1-7-13-19-25-31-37-43-49-58-85(94)73-91(74-86(95)59-50-44-38-32-26-20-14-8-2)64-55-67-100-79-82-70-83(80-101-68-56-65-92(75-87(96)60-51-45-39-33-27-21-15-9-3)76-88(97)61-52-46-40-34-28-22-16-10-4)72-84(71-82)81-102-69-57-66-93(77-89(98)62-53-47-41-35-29-23-17-11-5)78-90(99)63-54-48-42-36-30-24-18-12-6/h70-72,85-90,94-99H,7-69,73-81H2,1-6H3
InChIKeySLYBURGLNCKKPB-UHFFFAOYSA-N
MW1445.42 g/mol
LogP22.66
Rot. Bonds84

About 1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol

1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol (PubChem CID 171658636) has the molecular formula C90H177N3O9 and a molecular weight of 1445.42 g/mol. Its IUPAC name is 1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol.

Molecular Properties

Compound Name1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol
PubChem CID171658636
Molecular FormulaC90H177N3O9
Molecular Weight1445.42 g/mol
Exact Mass1444.35
IUPAC Name1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN(CCCOCc1cc(COCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)cc(COCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)c1)CC(O)CCCCCCCCCC
InChIInChI=1S/C90H177N3O9/c1-7-13-19-25-31-37-43-49-58-85(94)73-91(74-86(95)59-50-44-38-32-26-20-14-8-2)64-55-67-100-79-82-70-83(80-101-68-56-65-92(75-87(96)60-51-45-39-33-27-21-15-9-3)76-88(97)61-52-46-40-34-28-22-16-10-4)72-84(71-82)81-102-69-57-66-93(77-89(98)62-53-47-41-35-29-23-17-11-5)78-90(99)63-54-48-42-36-30-24-18-12-6/h70-72,85-90,94-99H,7-69,73-81H2,1-6H3
InChIKeySLYBURGLNCKKPB-UHFFFAOYSA-N
XLogP22.66
TPSA158.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds84
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001445.42
LogP ≤ 522.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol with MolForge

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Related Compounds

ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-[butyl(decoxymethyl)amino]dodecan-2-ol
CID 170126439
1-(dibutylamino)undecan-2-ol
CID 101275149
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
CID 162693417
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
CID 170444415
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol
CID 139352416

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol?
The IUPAC name of 1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol (CID 171658636) is 1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol.
What is the SMILES notation for 1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol?
The canonical SMILES for 1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol is CCCCCCCCCCC(O)CN(CCCOCc1cc(COCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)cc(COCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)c1)CC(O)CCCCCCCCCC.
What is the InChIKey of 1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol?
The InChIKey is SLYBURGLNCKKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H177N3O9/c1-7-13-19-25-31-37-43-49-58-85(94)73-91(74-86(95)59-50-44-38-32-26-20-14-8-2)64-55-67-100-79-82-70-83(80-101-68-56-65-92(75-87(96)60-51-45-39-33-27-21-15-9-3)76-88(97)61-52-46-40-34-28-22-16-10-4)72-84(71-82)81-102-69-57-66-93(77-89(98)62-53-47-41-35-29-23-17-11-5)78-90(99)63-54-48-42-36-30-24-18-12-6/h70-72,85-90,94-99H,7-69,73-81H2,1-6H3.
What are the key properties of 1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol?
1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol has a molecular weight of 1445.42 g/mol, XLogP of 22.66, 84 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol is sourced from PubChem (CID 171658636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).