1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol

C34H73N3O2 — CID 58527514

IUPAC1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol
SMILESCCCCCCCCCCCCC(O)CN(CCN(C)CCNC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C34H73N3O2/c1-6-8-10-12-14-16-17-19-21-23-25-33(38)30-37(29-28-36(5)27-26-35-4)31-34(39)32(3)24-22-20-18-15-13-11-9-7-2/h32-35,38-39H,6-31H2,1-5H3
InChIKeyRZPNNYRKYIUUIO-UHFFFAOYSA-N
MW555.98 g/mol
LogP7.64
Rot. Bonds31

About 1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol

1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol (PubChem CID 58527514) has the molecular formula C34H73N3O2 and a molecular weight of 555.98 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol.

Molecular Properties

Compound Name1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol
PubChem CID58527514
Molecular FormulaC34H73N3O2
Molecular Weight555.98 g/mol
Exact Mass555.57
IUPAC Name1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol
SMILESCCCCCCCCCCCCC(O)CN(CCN(C)CCNC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C34H73N3O2/c1-6-8-10-12-14-16-17-19-21-23-25-33(38)30-37(29-28-36(5)27-26-35-4)31-34(39)32(3)24-22-20-18-15-13-11-9-7-2/h32-35,38-39H,6-31H2,1-5H3
InChIKeyRZPNNYRKYIUUIO-UHFFFAOYSA-N
XLogP7.64
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.98
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-Aminoethyl)amino]octadecan-2-ol
CID 94044
1-({2-[(2-Aminoethyl)amino]ethyl}amino)hexadecan-2-OL
CID 20148361
1-(1,4,7,10-Tetrazacyclododec-1-yl)octan-2-ol
CID 10661981
1-(1,4,7,10-Tetrazacyclododec-1-yl)dodecan-2-ol
CID 10665994
1-(1,4,7,10-Tetrazacyclododec-1-yl)hexadecan-2-ol
CID 10811648
1-[(2-Aminoethyl)amino]tetradecan-2-OL
CID 13214625
1-[(2-Aminoethyl)amino]hexadecan-2-OL
CID 13214626
1-(2-Hydroxyethylamino)-3,7,11-trimethyldodecane-2,3-diol
CID 13933166
3,7,11-Trimethyl-1-(methylamino)dodecan-2-ol
CID 13933174
1-[2-(Diethylamino)ethylamino]octadecan-2-ol
CID 14618855
1-[Bis(2-aminoethyl)amino]octadecan-2-ol
CID 18332266
1-(2-Hydroxyethylamino)-12-methylhenicosane-2,12-diol
CID 19694610

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol?
The IUPAC name of 1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol (CID 58527514) is 1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol.
What is the SMILES notation for 1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol?
The canonical SMILES for 1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol is CCCCCCCCCCCCC(O)CN(CCN(C)CCNC)CC(O)C(C)CCCCCCCCCC.
What is the InChIKey of 1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol?
The InChIKey is RZPNNYRKYIUUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H73N3O2/c1-6-8-10-12-14-16-17-19-21-23-25-33(38)30-37(29-28-36(5)27-26-35-4)31-34(39)32(3)24-22-20-18-15-13-11-9-7-2/h32-35,38-39H,6-31H2,1-5H3.
What are the key properties of 1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol?
1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol has a molecular weight of 555.98 g/mol, XLogP of 7.64, 31 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3-methyltridecyl)-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]amino]tetradecan-2-ol is sourced from PubChem (CID 58527514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).