6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide

C28H37N2O3S+ — CID 123749355

IUPAC6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide
SMILESCC1=[N+](CCCNC(=O)C2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c2ccc(S)cc2C1(C)C
InChIInChI=1S/C28H36N2O3S/c1-16-17(2)25-21(18(3)24(16)31)11-12-28(7,33-25)26(32)29-13-8-14-30-19(4)27(5,6)22-15-20(34)9-10-23(22)30/h9-10,15H,8,11-14H2,1-7H3,(H2-,29,31,32,34)/p+1
InChIKeyMFLOOKOWFNWFDO-UHFFFAOYSA-O
MW481.68 g/mol
LogP5.29
Rot. Bonds5

About 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide

6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide (PubChem CID 123749355) has the molecular formula C28H37N2O3S+ and a molecular weight of 481.68 g/mol. Its IUPAC name is 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

Compound Name6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide
PubChem CID123749355
Molecular FormulaC28H37N2O3S+
Molecular Weight481.68 g/mol
Exact Mass481.25
IUPAC Name6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide
SMILESCC1=[N+](CCCNC(=O)C2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c2ccc(S)cc2C1(C)C
InChIInChI=1S/C28H36N2O3S/c1-16-17(2)25-21(18(3)24(16)31)11-12-28(7,33-25)26(32)29-13-8-14-30-19(4)27(5,6)22-15-20(34)9-10-23(22)30/h9-10,15H,8,11-14H2,1-7H3,(H2-,29,31,32,34)/p+1
InChIKeyMFLOOKOWFNWFDO-UHFFFAOYSA-O
XLogP5.29
TPSA61.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide?
The IUPAC name of 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide (CID 123749355) is 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide.
What is the SMILES notation for 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide?
The canonical SMILES for 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide is CC1=[N+](CCCNC(=O)C2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c2ccc(S)cc2C1(C)C.
What is the InChIKey of 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide?
The InChIKey is MFLOOKOWFNWFDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H36N2O3S/c1-16-17(2)25-21(18(3)24(16)31)11-12-28(7,33-25)26(32)29-13-8-14-30-19(4)27(5,6)22-15-20(34)9-10-23(22)30/h9-10,15H,8,11-14H2,1-7H3,(H2-,29,31,32,34)/p+1.
What are the key properties of 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide?
6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide has a molecular weight of 481.68 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(2,3,3-trimethyl-5-sulfanylindol-1-ium-1-yl)propyl]-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 123749355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).