1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol

C75H154N4O4 — CID 138548461

IUPAC1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol
SMILESC=C(CCNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CNCCC(O)CCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC
InChIInChI=1S/C75H154N4O4/c1-6-10-14-18-22-26-30-34-35-36-40-44-48-52-58-73(80)60-62-77-69-75(82)71-79(64-54-50-46-42-38-32-28-24-20-16-12-8-3)66-56-55-65-78(63-53-49-45-41-37-31-27-23-19-15-11-7-2)70-74(81)68-76-61-59-72(5)83-67-57-51-47-43-39-33-29-25-21-17-13-9-4/h73-77,80-82H,5-71H2,1-4H3
InChIKeyDOJCCJNAHGDYME-UHFFFAOYSA-N
MW1176.08 g/mol
LogP20.92
Rot. Bonds74

About 1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol

1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol (PubChem CID 138548461) has the molecular formula C75H154N4O4 and a molecular weight of 1176.08 g/mol. Its IUPAC name is 1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol.

Molecular Properties

Compound Name1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol
PubChem CID138548461
Molecular FormulaC75H154N4O4
Molecular Weight1176.08 g/mol
Exact Mass1175.20
IUPAC Name1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol
SMILESC=C(CCNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CNCCC(O)CCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC
InChIInChI=1S/C75H154N4O4/c1-6-10-14-18-22-26-30-34-35-36-40-44-48-52-58-73(80)60-62-77-69-75(82)71-79(64-54-50-46-42-38-32-28-24-20-16-12-8-3)66-56-55-65-78(63-53-49-45-41-37-31-27-23-19-15-11-7-2)70-74(81)68-76-61-59-72(5)83-67-57-51-47-43-39-33-29-25-21-17-13-9-4/h73-77,80-82H,5-71H2,1-4H3
InChIKeyDOJCCJNAHGDYME-UHFFFAOYSA-N
XLogP20.92
TPSA100.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds74
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.08
LogP ≤ 520.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol?
The IUPAC name of 1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol (CID 138548461) is 1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol.
What is the SMILES notation for 1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol?
The canonical SMILES for 1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol is C=C(CCNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CNCCC(O)CCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC.
What is the InChIKey of 1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol?
The InChIKey is DOJCCJNAHGDYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H154N4O4/c1-6-10-14-18-22-26-30-34-35-36-40-44-48-52-58-73(80)60-62-77-69-75(82)71-79(64-54-50-46-42-38-32-28-24-20-16-12-8-3)66-56-55-65-78(63-53-49-45-41-37-31-27-23-19-15-11-7-2)70-74(81)68-76-61-59-72(5)83-67-57-51-47-43-39-33-29-25-21-17-13-9-4/h73-77,80-82H,5-71H2,1-4H3.
What are the key properties of 1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol?
1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol has a molecular weight of 1176.08 g/mol, XLogP of 20.92, 74 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-hydroxy-3-[4-[[2-hydroxy-3-(3-tetradecoxybut-3-enylamino)propyl]-tetradecylamino]butyl-tetradecylamino]propyl]amino]nonadecan-3-ol is sourced from PubChem (CID 138548461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).