1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol

C60H125N3O10 — CID 58399682

IUPAC1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol
SMILESCCCCCCCCCCCCNCC(O)COCC(C)OCC(C)OCC(O)CN(CCCCCCCCCCCC)CC(O)COCC(C)OCC(C)OCC(O)CNCCCCCCCCCCCC
InChIInChI=1S/C60H125N3O10/c1-8-11-14-17-20-23-26-29-32-35-38-61-41-57(64)49-68-45-53(4)71-48-56(7)73-52-60(67)44-63(40-37-34-31-28-25-22-19-16-13-10-3)43-59(66)50-69-46-54(5)70-47-55(6)72-51-58(65)42-62-39-36-33-30-27-24-21-18-15-12-9-2/h53-62,64-67H,8-52H2,1-7H3
InChIKeyNZFANQATZKPMIC-UHFFFAOYSA-N
MW1048.67 g/mol
LogP11.33
Rot. Bonds61

About 1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol

1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol (PubChem CID 58399682) has the molecular formula C60H125N3O10 and a molecular weight of 1048.67 g/mol. Its IUPAC name is 1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol.

Molecular Properties

Compound Name1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol
PubChem CID58399682
Molecular FormulaC60H125N3O10
Molecular Weight1048.67 g/mol
Exact Mass1047.94
IUPAC Name1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol
SMILESCCCCCCCCCCCCNCC(O)COCC(C)OCC(C)OCC(O)CN(CCCCCCCCCCCC)CC(O)COCC(C)OCC(C)OCC(O)CNCCCCCCCCCCCC
InChIInChI=1S/C60H125N3O10/c1-8-11-14-17-20-23-26-29-32-35-38-61-41-57(64)49-68-45-53(4)71-48-56(7)73-52-60(67)44-63(40-37-34-31-28-25-22-19-16-13-10-3)43-59(66)50-69-46-54(5)70-47-55(6)72-51-58(65)42-62-39-36-33-30-27-24-21-18-15-12-9-2/h53-62,64-67H,8-52H2,1-7H3
InChIKeyNZFANQATZKPMIC-UHFFFAOYSA-N
XLogP11.33
TPSA163.60 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds61
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001048.67
LogP ≤ 511.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol?
The IUPAC name of 1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol (CID 58399682) is 1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol.
What is the SMILES notation for 1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol?
The canonical SMILES for 1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol is CCCCCCCCCCCCNCC(O)COCC(C)OCC(C)OCC(O)CN(CCCCCCCCCCCC)CC(O)COCC(C)OCC(C)OCC(O)CNCCCCCCCCCCCC.
What is the InChIKey of 1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol?
The InChIKey is NZFANQATZKPMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H125N3O10/c1-8-11-14-17-20-23-26-29-32-35-38-61-41-57(64)49-68-45-53(4)71-48-56(7)73-52-60(67)44-63(40-37-34-31-28-25-22-19-16-13-10-3)43-59(66)50-69-46-54(5)70-47-55(6)72-51-58(65)42-62-39-36-33-30-27-24-21-18-15-12-9-2/h53-62,64-67H,8-52H2,1-7H3.
What are the key properties of 1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol?
1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol has a molecular weight of 1048.67 g/mol, XLogP of 11.33, 61 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dodecylamino)-3-[2-[2-[3-[dodecyl-[3-[2-[2-[3-(dodecylamino)-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]amino]-2-hydroxypropoxy]propoxy]propoxy]propan-2-ol is sourced from PubChem (CID 58399682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).