1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol

C47H100N4O2 — CID 59095622

IUPAC1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
SMILESCCCCCCCCCCCCC(O)CN(CCCN)CCCCCCCCCCCCCN(CCCN)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C47H100N4O2/c1-3-5-7-9-11-13-18-22-26-30-36-46(52)44-50(42-34-38-48)40-32-28-24-20-16-15-17-21-25-29-33-41-51(43-35-39-49)45-47(53)37-31-27-23-19-14-12-10-8-6-4-2/h46-47,52-53H,3-45,48-49H2,1-2H3
InChIKeyVJZXXKNVZSZBRO-UHFFFAOYSA-N
MW753.34 g/mol
LogP11.92
Rot. Bonds46

About 1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol

1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol (PubChem CID 59095622) has the molecular formula C47H100N4O2 and a molecular weight of 753.34 g/mol. Its IUPAC name is 1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol.

Molecular Properties

Compound Name1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
PubChem CID59095622
Molecular FormulaC47H100N4O2
Molecular Weight753.34 g/mol
Exact Mass752.78
IUPAC Name1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
SMILESCCCCCCCCCCCCC(O)CN(CCCN)CCCCCCCCCCCCCN(CCCN)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C47H100N4O2/c1-3-5-7-9-11-13-18-22-26-30-36-46(52)44-50(42-34-38-48)40-32-28-24-20-16-15-17-21-25-29-33-41-51(43-35-39-49)45-47(53)37-31-27-23-19-14-12-10-8-6-4-2/h46-47,52-53H,3-45,48-49H2,1-2H3
InChIKeyVJZXXKNVZSZBRO-UHFFFAOYSA-N
XLogP11.92
TPSA98.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.34
LogP ≤ 511.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
CID 71359787
1-(dibutylamino)undecan-2-ol
CID 101275149
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate
CID 172572378
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine
CID 170756701
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol
CID 148647551
1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
CID 162693417
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952

Frequently Asked Questions

What is the IUPAC name of 1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol?
The IUPAC name of 1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol (CID 59095622) is 1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol.
What is the SMILES notation for 1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol?
The canonical SMILES for 1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol is CCCCCCCCCCCCC(O)CN(CCCN)CCCCCCCCCCCCCN(CCCN)CC(O)CCCCCCCCCCCC.
What is the InChIKey of 1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol?
The InChIKey is VJZXXKNVZSZBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H100N4O2/c1-3-5-7-9-11-13-18-22-26-30-36-46(52)44-50(42-34-38-48)40-32-28-24-20-16-15-17-21-25-29-33-41-51(43-35-39-49)45-47(53)37-31-27-23-19-14-12-10-8-6-4-2/h46-47,52-53H,3-45,48-49H2,1-2H3.
What are the key properties of 1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol?
1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol has a molecular weight of 753.34 g/mol, XLogP of 11.92, 46 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol is sourced from PubChem (CID 59095622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).