4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol

C43H69N5O3 — CID 118072282

IUPAC4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol
SMILESCCNCc1cc([C@](C)(c2cc(CC)c(O)c(CN(CC)CC)c2)c2cc(CN(CC)CC)c(O)c(CN(CC)CC)c2)cc(CNCC)c1O
InChIInChI=1S/C43H69N5O3/c1-11-31-20-37(23-34(40(31)49)28-46(14-4)15-5)43(10,38-21-32(26-44-12-2)41(50)33(22-38)27-45-13-3)39-24-35(29-47(16-6)17-7)42(51)36(25-39)30-48(18-8)19-9/h20-25,44-45,49-51H,11-19,26-30H2,1-10H3/t43-/m0/s1
InChIKeyZAUWVPBKJCVWCA-QLKFWGTOSA-N
MW704.06 g/mol
LogP7.46
Rot. Bonds22

About 4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol

4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol (PubChem CID 118072282) has the molecular formula C43H69N5O3 and a molecular weight of 704.06 g/mol. Its IUPAC name is 4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol.

Molecular Properties

Compound Name4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol
PubChem CID118072282
Molecular FormulaC43H69N5O3
Molecular Weight704.06 g/mol
Exact Mass703.54
IUPAC Name4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol
SMILESCCNCc1cc([C@](C)(c2cc(CC)c(O)c(CN(CC)CC)c2)c2cc(CN(CC)CC)c(O)c(CN(CC)CC)c2)cc(CNCC)c1O
InChIInChI=1S/C43H69N5O3/c1-11-31-20-37(23-34(40(31)49)28-46(14-4)15-5)43(10,38-21-32(26-44-12-2)41(50)33(22-38)27-45-13-3)39-24-35(29-47(16-6)17-7)42(51)36(25-39)30-48(18-8)19-9/h20-25,44-45,49-51H,11-19,26-30H2,1-10H3/t43-/m0/s1
InChIKeyZAUWVPBKJCVWCA-QLKFWGTOSA-N
XLogP7.46
TPSA94.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.06
LogP ≤ 57.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol?
The IUPAC name of 4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol (CID 118072282) is 4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol.
What is the SMILES notation for 4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol?
The canonical SMILES for 4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol is CCNCc1cc([C@](C)(c2cc(CC)c(O)c(CN(CC)CC)c2)c2cc(CN(CC)CC)c(O)c(CN(CC)CC)c2)cc(CNCC)c1O.
What is the InChIKey of 4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol?
The InChIKey is ZAUWVPBKJCVWCA-QLKFWGTOSA-N. The full InChI is InChI=1S/C43H69N5O3/c1-11-31-20-37(23-34(40(31)49)28-46(14-4)15-5)43(10,38-21-32(26-44-12-2)41(50)33(22-38)27-45-13-3)39-24-35(29-47(16-6)17-7)42(51)36(25-39)30-48(18-8)19-9/h20-25,44-45,49-51H,11-19,26-30H2,1-10H3/t43-/m0/s1.
What are the key properties of 4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol?
4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol has a molecular weight of 704.06 g/mol, XLogP of 7.46, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol is sourced from PubChem (CID 118072282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).