3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate

C29H36N4O14S5 — CID 90005978

IUPAC3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)[O-])c2c(cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c3)c3sccc23)C1(C)CCCS(=O)(=O)O
InChIInChI=1S/C29H36N4O14S5/c1-18-29(2,6-3-11-49(36,37)38)22-17-21(26-20(5-10-48-26)25(22)33(18)9-4-12-50(39,40)41)19-15-23(27(34)30-7-13-51(42,43)44)32-24(16-19)28(35)31-8-14-52(45,46)47/h5,10,15-17H,3-4,6-9,11-14H2,1-2H3,(H5-,30,31,34,35,36,37,38,39,40,41,42,43,44,45,46,47)
InChIKeyINFWSUQHRREJIJ-UHFFFAOYSA-N
MW824.96 g/mol
LogP1.18
Rot. Bonds17

About 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate

3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 90005978) has the molecular formula C29H36N4O14S5 and a molecular weight of 824.96 g/mol. Its IUPAC name is 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate
PubChem CID90005978
Molecular FormulaC29H36N4O14S5
Molecular Weight824.96 g/mol
Exact Mass824.08
IUPAC Name3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)[O-])c2c(cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c3)c3sccc23)C1(C)CCCS(=O)(=O)O
InChIInChI=1S/C29H36N4O14S5/c1-18-29(2,6-3-11-49(36,37)38)22-17-21(26-20(5-10-48-26)25(22)33(18)9-4-12-50(39,40)41)19-15-23(27(34)30-7-13-51(42,43)44)32-24(16-19)28(35)31-8-14-52(45,46)47/h5,10,15-17H,3-4,6-9,11-14H2,1-2H3,(H5-,30,31,34,35,36,37,38,39,40,41,42,43,44,45,46,47)
InChIKeyINFWSUQHRREJIJ-UHFFFAOYSA-N
XLogP1.18
TPSA294.41 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.96
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate (CID 90005978) is 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate is CC1=[N+](CCCS(=O)(=O)[O-])c2c(cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c3)c3sccc23)C1(C)CCCS(=O)(=O)O.
What is the InChIKey of 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is INFWSUQHRREJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O14S5/c1-18-29(2,6-3-11-49(36,37)38)22-17-21(26-20(5-10-48-26)25(22)33(18)9-4-12-50(39,40)41)19-15-23(27(34)30-7-13-51(42,43)44)32-24(16-19)28(35)31-8-14-52(45,46)47/h5,10,15-17H,3-4,6-9,11-14H2,1-2H3,(H5-,30,31,34,35,36,37,38,39,40,41,42,43,44,45,46,47).
What are the key properties of 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate?
3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 824.96 g/mol, XLogP of 1.18, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-3-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 90005978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).