1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol

About 1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol

1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol (PubChem CID 167218584) has the molecular formula C60H127N5O4 and a molecular weight of 982.71 g/mol. Its IUPAC name is 1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol.

Molecular Properties

Compound Name	1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol
PubChem CID	167218584
Molecular Formula	C60H127N5O4
Molecular Weight	982.71 g/mol
Exact Mass	981.99
IUPAC Name	1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol
SMILES	CCCCCCCCCCCC(O)CN(CCN(CCNCCN(CC)CCNCC(O)CCCCCCCCCC)CCC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChI	InChI=1S/C60H127N5O4/c1-6-11-15-19-23-27-31-35-39-43-60(69)56-65(55-59(68)42-38-34-30-26-22-18-14-9-4)53-52-64(48-44-57(66)40-36-32-28-24-20-16-12-7-2)51-46-61-45-49-63(10-5)50-47-62-54-58(67)41-37-33-29-25-21-17-13-8-3/h57-62,66-69H,6-56H2,1-5H3
InChIKey	WRPHQHWXGUTRTQ-UHFFFAOYSA-N
XLogP	13.44
TPSA	114.70 Å²
H-Bond Donors	6
H-Bond Acceptors	9
Rotatable Bonds	59
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.71
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol?

The IUPAC name of 1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol (CID 167218584) is 1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol.

What is the SMILES notation for 1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol?

The canonical SMILES for 1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol is CCCCCCCCCCCC(O)CN(CCN(CCNCCN(CC)CCNCC(O)CCCCCCCCCC)CCC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC.

What is the InChIKey of 1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol?

The InChIKey is WRPHQHWXGUTRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H127N5O4/c1-6-11-15-19-23-27-31-35-39-43-60(69)56-65(55-59(68)42-38-34-30-26-22-18-14-9-4)53-52-64(48-44-57(66)40-36-32-28-24-20-16-12-7-2)51-46-61-45-49-63(10-5)50-47-62-54-58(67)41-37-33-29-25-21-17-13-8-3/h57-62,66-69H,6-56H2,1-5H3.

What are the key properties of 1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol?

1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol has a molecular weight of 982.71 g/mol, XLogP of 13.44, 59 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol is sourced from PubChem (CID 167218584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).