4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate

C38H33O8S- — CID 176879614

IUPAC4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate
SMILESCOCCOCCOc1ccccc1C1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1ccc(S(=O)(=O)[O-])c2ccccc12
InChIInChI=1S/C38H34O8S/c1-43-20-21-44-22-23-45-31-17-9-8-16-30(31)36-34-26-12-4-6-14-28(26)35(29-15-7-5-13-27(29)34)37(36)38(39)46-32-18-19-33(47(40,41)42)25-11-3-2-10-24(25)32/h2-19,34-37H,20-23H2,1H3,(H,40,41,42)/p-1
InChIKeyRTPLTCLIMBEWPK-UHFFFAOYSA-M
MW649.74 g/mol
LogP6.38
Rot. Bonds11

About 4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate

4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate (PubChem CID 176879614) has the molecular formula C38H33O8S- and a molecular weight of 649.74 g/mol. Its IUPAC name is 4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate
PubChem CID176879614
Molecular FormulaC38H33O8S-
Molecular Weight649.74 g/mol
Exact Mass649.19
IUPAC Name4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate
SMILESCOCCOCCOc1ccccc1C1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1ccc(S(=O)(=O)[O-])c2ccccc12
InChIInChI=1S/C38H34O8S/c1-43-20-21-44-22-23-45-31-17-9-8-16-30(31)36-34-26-12-4-6-14-28(26)35(29-15-7-5-13-27(29)34)37(36)38(39)46-32-18-19-33(47(40,41)42)25-11-3-2-10-24(25)32/h2-19,34-37H,20-23H2,1H3,(H,40,41,42)/p-1
InChIKeyRTPLTCLIMBEWPK-UHFFFAOYSA-M
XLogP6.38
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.74
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate?
The IUPAC name of 4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate (CID 176879614) is 4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate.
What is the SMILES notation for 4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate?
The canonical SMILES for 4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate is COCCOCCOc1ccccc1C1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1ccc(S(=O)(=O)[O-])c2ccccc12.
What is the InChIKey of 4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate?
The InChIKey is RTPLTCLIMBEWPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H34O8S/c1-43-20-21-44-22-23-45-31-17-9-8-16-30(31)36-34-26-12-4-6-14-28(26)35(29-15-7-5-13-27(29)34)37(36)38(39)46-32-18-19-33(47(40,41)42)25-11-3-2-10-24(25)32/h2-19,34-37H,20-23H2,1H3,(H,40,41,42)/p-1.
What are the key properties of 4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate?
4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate has a molecular weight of 649.74 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-[2-[2-(2-methoxyethoxy)ethoxy]phenyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxynaphthalene-1-sulfonate is sourced from PubChem (CID 176879614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).