1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol

C49H104N4O2 — CID 174384290

IUPAC1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
SMILESCCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)CC(O)CNCC(O)NCCCCCCCCCCCC
InChIInChI=1S/C49H104N4O2/c1-4-7-10-13-16-19-22-24-26-29-32-35-40-50-41-37-39-44-53(43-38-34-31-28-25-23-20-17-14-11-8-5-2)47-48(54)45-51-46-49(55)52-42-36-33-30-27-21-18-15-12-9-6-3/h48-52,54-55H,4-47H2,1-3H3
InChIKeyJXMHHSXXKCSXPT-UHFFFAOYSA-N
MW781.40 g/mol
LogP12.84
Rot. Bonds49

About 1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol

1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol (PubChem CID 174384290) has the molecular formula C49H104N4O2 and a molecular weight of 781.40 g/mol. Its IUPAC name is 1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
PubChem CID174384290
Molecular FormulaC49H104N4O2
Molecular Weight781.40 g/mol
Exact Mass780.82
IUPAC Name1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
SMILESCCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)CC(O)CNCC(O)NCCCCCCCCCCCC
InChIInChI=1S/C49H104N4O2/c1-4-7-10-13-16-19-22-24-26-29-32-35-40-50-41-37-39-44-53(43-38-34-31-28-25-23-20-17-14-11-8-5-2)47-48(54)45-51-46-49(55)52-42-36-33-30-27-21-18-15-12-9-6-3/h48-52,54-55H,4-47H2,1-3H3
InChIKeyJXMHHSXXKCSXPT-UHFFFAOYSA-N
XLogP12.84
TPSA79.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.40
LogP ≤ 512.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
CID 155441245
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 135234095
3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide
CID 172562238
pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 166813931
pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 146409419
1-[5-(dodecylamino)pentylamino]pentan-1-ol
CID 166892872
1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
CID 58527570
dodecyl 4-[4-[[3-[bis(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]butanoate;dodecyl 4-[(4-dodecoxy-4-oxobutyl)-[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]butanoate;ethane
CID 159054804
N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine
CID 102324687
N,N',N'-tridodecylethane-1,2-diamine
CID 166798413
1-(dipentylamino)butan-2-ol
CID 21496903

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol?
The IUPAC name of 1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol (CID 174384290) is 1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol.
What is the SMILES notation for 1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol?
The canonical SMILES for 1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol is CCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)CC(O)CNCC(O)NCCCCCCCCCCCC.
What is the InChIKey of 1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol?
The InChIKey is JXMHHSXXKCSXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H104N4O2/c1-4-7-10-13-16-19-22-24-26-29-32-35-40-50-41-37-39-44-53(43-38-34-31-28-25-23-20-17-14-11-8-5-2)47-48(54)45-51-46-49(55)52-42-36-33-30-27-21-18-15-12-9-6-3/h48-52,54-55H,4-47H2,1-3H3.
What are the key properties of 1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol?
1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol has a molecular weight of 781.40 g/mol, XLogP of 12.84, 49 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol is sourced from PubChem (CID 174384290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).