[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium

C31H40NO4S+ — CID 140732310

IUPAC[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium
SMILESCOCCN(CCOC)CC(=O)OCCCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H40NO4S/c1-25-7-13-28(14-8-25)37(29-15-9-26(2)10-16-29)30-17-11-27(12-18-30)6-5-21-36-31(33)24-32(19-22-34-3)20-23-35-4/h7-18H,5-6,19-24H2,1-4H3/q+1
InChIKeyCIERREZPKZVKLU-UHFFFAOYSA-N
MW522.73 g/mol
LogP5.47
Rot. Bonds15

About [4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium

[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium (PubChem CID 140732310) has the molecular formula C31H40NO4S+ and a molecular weight of 522.73 g/mol. Its IUPAC name is [4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium
PubChem CID140732310
Molecular FormulaC31H40NO4S+
Molecular Weight522.73 g/mol
Exact Mass522.27
IUPAC Name[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium
SMILESCOCCN(CCOC)CC(=O)OCCCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H40NO4S/c1-25-7-13-28(14-8-25)37(29-15-9-26(2)10-16-29)30-17-11-27(12-18-30)6-5-21-36-31(33)24-32(19-22-34-3)20-23-35-4/h7-18H,5-6,19-24H2,1-4H3/q+1
InChIKeyCIERREZPKZVKLU-UHFFFAOYSA-N
XLogP5.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 54968853
6-[4-(4-methylphenyl)phenyl]hexyl propanoate
CID 101128316
[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium
CID 160930446
ethyl 2-[2-methoxyethyl-[[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]methyl]amino]acetate
CID 47825416
2-[acetyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]acetamide
CID 113159818
ethane;ethyl 2-[ethyl(2-methoxyethyl)amino]acetate
CID 156838372
ethane;2-methoxy-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 143902975
bis(4-methylphenyl)-(4-octylphenyl)sulfanium
CID 58445641
methyl 3-[2-methoxyethyl-[2-(4-methylphenoxy)ethyl]amino]propanoate
CID 78958910
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
butyl 2-[methyl-(4-methylbenzoyl)amino]acetate
CID 91710677
(4-methylphenyl)methyl 3-phenylpropyl carbonate
CID 22889315

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium?
The IUPAC name of [4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium (CID 140732310) is [4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium.
What is the SMILES notation for [4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium?
The canonical SMILES for [4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium is COCCN(CCOC)CC(=O)OCCCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium?
The InChIKey is CIERREZPKZVKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40NO4S/c1-25-7-13-28(14-8-25)37(29-15-9-26(2)10-16-29)30-17-11-27(12-18-30)6-5-21-36-31(33)24-32(19-22-34-3)20-23-35-4/h7-18H,5-6,19-24H2,1-4H3/q+1.
What are the key properties of [4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium?
[4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium has a molecular weight of 522.73 g/mol, XLogP of 5.47, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-[bis(2-methoxyethyl)amino]acetyl]oxypropyl]phenyl]-bis(4-methylphenyl)sulfanium is sourced from PubChem (CID 140732310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).