N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide

C40H68N2O6 — CID 172516334

IUPACN,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide
SMILESCCCCCCCCOc1c(C[N+](C)([O-])CC[N+](C)([O-])Cc2cc(CC)cc(OC)c2OCCCCCCCC)cc(CC)cc1OC
InChIInChI=1S/C40H68N2O6/c1-9-13-15-17-19-21-25-47-39-35(27-33(11-3)29-37(39)45-7)31-41(5,43)23-24-42(6,44)32-36-28-34(12-4)30-38(46-8)40(36)48-26-22-20-18-16-14-10-2/h27-30H,9-26,31-32H2,1-8H3
InChIKeyPTWWXJABXHKEAQ-UHFFFAOYSA-N
MW672.99 g/mol
LogP9.90
Rot. Bonds27

About N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide

N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide (PubChem CID 172516334) has the molecular formula C40H68N2O6 and a molecular weight of 672.99 g/mol. Its IUPAC name is N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide.

Molecular Properties

Compound NameN,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide
PubChem CID172516334
Molecular FormulaC40H68N2O6
Molecular Weight672.99 g/mol
Exact Mass672.51
IUPAC NameN,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide
SMILESCCCCCCCCOc1c(C[N+](C)([O-])CC[N+](C)([O-])Cc2cc(CC)cc(OC)c2OCCCCCCCC)cc(CC)cc1OC
InChIInChI=1S/C40H68N2O6/c1-9-13-15-17-19-21-25-47-39-35(27-33(11-3)29-37(39)45-7)31-41(5,43)23-24-42(6,44)32-36-28-34(12-4)30-38(46-8)40(36)48-26-22-20-18-16-14-10-2/h27-30H,9-26,31-32H2,1-8H3
InChIKeyPTWWXJABXHKEAQ-UHFFFAOYSA-N
XLogP9.90
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.99
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide
CID 172516328
1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine
CID 171784920
1-[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]piperazine
CID 175598392
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
CID 102527795
(4-heptoxy-3,5-dimethoxyphenyl)methanol
CID 43516772
2-(4-hexoxy-3,5-dimethoxyphenyl)acetic acid
CID 143268084
2-hexoxy-1,3,5-trimethoxybenzene
CID 54146903
4-hexoxy-3,5-dimethoxyphenol
CID 10244041
5-(bromomethyl)-1-chloro-3-methoxy-2-octoxybenzene
CID 43324494
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
CID 43324495
diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102579842

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide?
The IUPAC name of N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide (CID 172516334) is N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide.
What is the SMILES notation for N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide?
The canonical SMILES for N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide is CCCCCCCCOc1c(C[N+](C)([O-])CC[N+](C)([O-])Cc2cc(CC)cc(OC)c2OCCCCCCCC)cc(CC)cc1OC.
What is the InChIKey of N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide?
The InChIKey is PTWWXJABXHKEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N2O6/c1-9-13-15-17-19-21-25-47-39-35(27-33(11-3)29-37(39)45-7)31-41(5,43)23-24-42(6,44)32-36-28-34(12-4)30-38(46-8)40(36)48-26-22-20-18-16-14-10-2/h27-30H,9-26,31-32H2,1-8H3.
What are the key properties of N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide?
N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide has a molecular weight of 672.99 g/mol, XLogP of 9.90, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide is sourced from PubChem (CID 172516334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).