1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol

C35H74N2O2S2 — CID 118643266

IUPAC1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol
SMILESCCCCCCCCCCCSCC(COCC(O)CNCCCN(CC)CC)SCCCCCCCCCCC
InChIInChI=1S/C35H74N2O2S2/c1-5-9-11-13-15-17-19-21-23-28-40-33-35(41-29-24-22-20-18-16-14-12-10-6-2)32-39-31-34(38)30-36-26-25-27-37(7-3)8-4/h34-36,38H,5-33H2,1-4H3
InChIKeyMFLPUSWNUTUTNJ-UHFFFAOYSA-N
MW619.12 g/mol
LogP9.58
Rot. Bonds35

About 1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol

1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol (PubChem CID 118643266) has the molecular formula C35H74N2O2S2 and a molecular weight of 619.12 g/mol. Its IUPAC name is 1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol.

Molecular Properties

Compound Name1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol
PubChem CID118643266
Molecular FormulaC35H74N2O2S2
Molecular Weight619.12 g/mol
Exact Mass618.52
IUPAC Name1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol
SMILESCCCCCCCCCCCSCC(COCC(O)CNCCCN(CC)CC)SCCCCCCCCCCC
InChIInChI=1S/C35H74N2O2S2/c1-5-9-11-13-15-17-19-21-23-28-40-33-35(41-29-24-22-20-18-16-14-12-10-6-2)32-39-31-34(38)30-36-26-25-27-37(7-3)8-4/h34-36,38H,5-33H2,1-4H3
InChIKeyMFLPUSWNUTUTNJ-UHFFFAOYSA-N
XLogP9.58
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea
CID 118643274
1-[2-(diethylamino)ethylamino]-3-(2-ethylhexoxy)propan-2-ol
CID 60633202
1-[2-(diethylamino)ethylamino]-3-(2-methylpropoxy)propan-2-ol
CID 60632995
1-(3-hydroxypropylamino)-3-octoxypropan-2-ol
CID 60634002
1-[3-(diethylamino)propylamino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 60634350
1-[2-[ethyl(methyl)amino]ethylamino]-3-octoxypropan-2-ol
CID 62634911
5-[(2-hydroxy-3-octoxypropyl)amino]pentan-2-ol
CID 106130441
1-[2-(dimethylamino)ethylamino]-3-hexoxypropan-2-ol
CID 60635450
1-octoxy-3-octylsulfanylpropan-2-ol
CID 21423987
1-(3-ethoxypropylamino)-3-octoxypropan-2-ol
CID 60634251
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
1-[2-(diethylamino)ethylsulfanyl]-3-(2-methoxyethylamino)propan-2-ol
CID 113317899

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol?
The IUPAC name of 1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol (CID 118643266) is 1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol.
What is the SMILES notation for 1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol?
The canonical SMILES for 1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol is CCCCCCCCCCCSCC(COCC(O)CNCCCN(CC)CC)SCCCCCCCCCCC.
What is the InChIKey of 1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol?
The InChIKey is MFLPUSWNUTUTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H74N2O2S2/c1-5-9-11-13-15-17-19-21-23-28-40-33-35(41-29-24-22-20-18-16-14-12-10-6-2)32-39-31-34(38)30-36-26-25-27-37(7-3)8-4/h34-36,38H,5-33H2,1-4H3.
What are the key properties of 1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol?
1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol has a molecular weight of 619.12 g/mol, XLogP of 9.58, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol is sourced from PubChem (CID 118643266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).