bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

C48H64NO14S2+ — CID 139251877

IUPACbis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
SMILESO=C(CS)OCCCOc1ccc(C[NH2+]Cc2ccc(OCCCOC(=O)CS)cc2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H31NO6S2.C24H32O8/c26-23(17-32)30-13-1-11-28-21-7-3-19(4-8-21)15-25-16-20-5-9-22(10-6-20)29-12-2-14-31-24(27)18-33;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h3-10,25,32-33H,1-2,11-18H2;1-8H,9-20H2/p+1
InChIKeyAEMIZRXPVRZVRP-UHFFFAOYSA-O
MW943.17 g/mol
LogP5.42
Rot. Bonds16

About bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (PubChem CID 139251877) has the molecular formula C48H64NO14S2+ and a molecular weight of 943.17 g/mol. Its IUPAC name is bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.

Molecular Properties

Compound Namebis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
PubChem CID139251877
Molecular FormulaC48H64NO14S2+
Molecular Weight943.17 g/mol
Exact Mass942.38
IUPAC Namebis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
SMILESO=C(CS)OCCCOc1ccc(C[NH2+]Cc2ccc(OCCCOC(=O)CS)cc2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H31NO6S2.C24H32O8/c26-23(17-32)30-13-1-11-28-21-7-3-19(4-8-21)15-25-16-20-5-9-22(10-6-20)29-12-2-14-31-24(27)18-33;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h3-10,25,32-33H,1-2,11-18H2;1-8H,9-20H2/p+1
InChIKeyAEMIZRXPVRZVRP-UHFFFAOYSA-O
XLogP5.42
TPSA161.51 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.17
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene with MolForge

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Related Compounds

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Bis(5-acetyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium);bis(2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene);dihexafluorophosphate
CID 139191151
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CID 139251880
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1-phenyl-N-[(29,30,31,32-tetradeuterio-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)methyl]methanamine
CID 11018009
N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-1-phenylmethanamine
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2-[4-[(Benzylamino)methyl]-2-methoxyphenoxy]ethyl acetate
CID 19576996
(3,5-Dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
CID 46934751

Frequently Asked Questions

What is the IUPAC name of bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The IUPAC name of bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (CID 139251877) is bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.
What is the SMILES notation for bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The canonical SMILES for bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is O=C(CS)OCCCOc1ccc(C[NH2+]Cc2ccc(OCCCOC(=O)CS)cc2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The InChIKey is AEMIZRXPVRZVRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31NO6S2.C24H32O8/c26-23(17-32)30-13-1-11-28-21-7-3-19(4-8-21)15-25-16-20-5-9-22(10-6-20)29-12-2-14-31-24(27)18-33;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h3-10,25,32-33H,1-2,11-18H2;1-8H,9-20H2/p+1.
What are the key properties of bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene has a molecular weight of 943.17 g/mol, XLogP of 5.42, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-[3-(2-sulfanylacetyl)oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is sourced from PubChem (CID 139251877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).