3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate

C36H29N2O6S+ — CID 162018337

IUPAC3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1ccc(-c2cc3[n+]4c(c2)-c2cccc[n+]2C4(C#Cc2cc(CO)cc(CO)c2)c2ccccc2-3)cc1
InChIInChI=1S/C36H29N2O6S/c39-23-26-18-25(19-27(20-26)24-40)13-14-36-32-7-2-1-6-31(32)34-21-29(22-35(38(34)36)33-8-3-4-15-37(33)36)28-9-11-30(12-10-28)44-16-5-17-45(41,42)43/h1-4,6-12,15,18-22,39-40H,5,16-17,23-24H2/q+1
InChIKeyYYKQUKAIRWQEFC-UHFFFAOYSA-N
MW617.70 g/mol
LogP3.49
Rot. Bonds8

About 3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate

3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate (PubChem CID 162018337) has the molecular formula C36H29N2O6S+ and a molecular weight of 617.70 g/mol. Its IUPAC name is 3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate.

Molecular Properties

Compound Name3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate
PubChem CID162018337
Molecular FormulaC36H29N2O6S+
Molecular Weight617.70 g/mol
Exact Mass617.17
IUPAC Name3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1ccc(-c2cc3[n+]4c(c2)-c2cccc[n+]2C4(C#Cc2cc(CO)cc(CO)c2)c2ccccc2-3)cc1
InChIInChI=1S/C36H29N2O6S/c39-23-26-18-25(19-27(20-26)24-40)13-14-36-32-7-2-1-6-31(32)34-21-29(22-35(38(34)36)33-8-3-4-15-37(33)36)28-9-11-30(12-10-28)44-16-5-17-45(41,42)43/h1-4,6-12,15,18-22,39-40H,5,16-17,23-24H2/q+1
InChIKeyYYKQUKAIRWQEFC-UHFFFAOYSA-N
XLogP3.49
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.70
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate?
The IUPAC name of 3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate (CID 162018337) is 3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate.
What is the SMILES notation for 3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate?
The canonical SMILES for 3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate is O=S(=O)([O-])CCCOc1ccc(-c2cc3[n+]4c(c2)-c2cccc[n+]2C4(C#Cc2cc(CO)cc(CO)c2)c2ccccc2-3)cc1.
What is the InChIKey of 3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate?
The InChIKey is YYKQUKAIRWQEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N2O6S/c39-23-26-18-25(19-27(20-26)24-40)13-14-36-32-7-2-1-6-31(32)34-21-29(22-35(38(34)36)33-8-3-4-15-37(33)36)28-9-11-30(12-10-28)44-16-5-17-45(41,42)43/h1-4,6-12,15,18-22,39-40H,5,16-17,23-24H2/q+1.
What are the key properties of 3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate?
3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate has a molecular weight of 617.70 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[3,5-bis(hydroxymethyl)phenyl]ethynyl]-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl]phenoxy]propane-1-sulfonate is sourced from PubChem (CID 162018337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).