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

C35H75N3O — CID 155441245

IUPAC(2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
SMILESCCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)C[C@@H](O)CN
InChIInChI=1S/C35H75N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-30-26-28-32-38(34-35(39)33-36)31-27-24-22-20-18-16-14-12-10-8-6-4-2/h35,37,39H,3-34,36H2,1-2H3/t35-/m0/s1
InChIKeySSSPCUFXNRXQGJ-DHUJRADRSA-N
MW554.01 g/mol
LogP9.38
Rot. Bonds34

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

(2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol (PubChem CID 155441245) has the molecular formula C35H75N3O and a molecular weight of 554.01 g/mol. Its IUPAC name is (2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
PubChem CID155441245
Molecular FormulaC35H75N3O
Molecular Weight554.01 g/mol
Exact Mass553.59
IUPAC Name(2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
SMILESCCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)C[C@@H](O)CN
InChIInChI=1S/C35H75N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-30-26-28-32-38(34-35(39)33-36)31-27-24-22-20-18-16-14-12-10-8-6-4-2/h35,37,39H,3-34,36H2,1-2H3/t35-/m0/s1
InChIKeySSSPCUFXNRXQGJ-DHUJRADRSA-N
XLogP9.38
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.01
LogP ≤ 59.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(dodecylamino)-2-hydroxyethyl]amino]-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
CID 174384290
1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol
CID 148647551
1-amino-3-[5-[(3-amino-2-hydroxypropyl)-[(9E,12E)-octadeca-9,12-dienyl]amino]pentyl-[(9E,12Z)-octadeca-9,12-dienyl]amino]propan-2-ol
CID 155602039
pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 146409419
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
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
1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
CID 59095622
1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
CID 71359787
1-(dipentylamino)butan-2-ol
CID 21496903
N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine
CID 102324687
N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
CID 19864694
N,N',N'-tridodecylethane-1,2-diamine
CID 166798413

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol (CID 155441245) is (2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol is CCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)C[C@@H](O)CN.
What is the InChIKey of (2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol?
The InChIKey is SSSPCUFXNRXQGJ-DHUJRADRSA-N. The full InChI is InChI=1S/C35H75N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-30-26-28-32-38(34-35(39)33-36)31-27-24-22-20-18-16-14-12-10-8-6-4-2/h35,37,39H,3-34,36H2,1-2H3/t35-/m0/s1.
What are the key properties of (2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol?
(2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol has a molecular weight of 554.01 g/mol, XLogP of 9.38, 34 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol is sourced from PubChem (CID 155441245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).