N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide

C27H36N3O3S+ — CID 89199903

IUPACN-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide
SMILESCC(O)CN(CC(C)O)c1ccc(/C=C/C2=[N+](C)c3ccc(NC(=O)CS)cc3C2(C)C)cc1
InChIInChI=1S/C27H35N3O3S/c1-18(31)15-30(16-19(2)32)22-10-6-20(7-11-22)8-13-25-27(3,4)23-14-21(28-26(33)17-34)9-12-24(23)29(25)5/h6-14,18-19,31-32H,15-17H2,1-5H3,(H-,28,33,34)/p+1
InChIKeyUXKXLEHCQDHLPH-UHFFFAOYSA-O
MW482.67 g/mol
LogP3.84
Rot. Bonds9

About N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide

N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide (PubChem CID 89199903) has the molecular formula C27H36N3O3S+ and a molecular weight of 482.67 g/mol. Its IUPAC name is N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide
PubChem CID89199903
Molecular FormulaC27H36N3O3S+
Molecular Weight482.67 g/mol
Exact Mass482.25
IUPAC NameN-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide
SMILESCC(O)CN(CC(C)O)c1ccc(/C=C/C2=[N+](C)c3ccc(NC(=O)CS)cc3C2(C)C)cc1
InChIInChI=1S/C27H35N3O3S/c1-18(31)15-30(16-19(2)32)22-10-6-20(7-11-22)8-13-25-27(3,4)23-14-21(28-26(33)17-34)9-12-24(23)29(25)5/h6-14,18-19,31-32H,15-17H2,1-5H3,(H-,28,33,34)/p+1
InChIKeyUXKXLEHCQDHLPH-UHFFFAOYSA-O
XLogP3.84
TPSA75.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide?
The IUPAC name of N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide (CID 89199903) is N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide.
What is the SMILES notation for N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide?
The canonical SMILES for N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide is CC(O)CN(CC(C)O)c1ccc(/C=C/C2=[N+](C)c3ccc(NC(=O)CS)cc3C2(C)C)cc1.
What is the InChIKey of N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide?
The InChIKey is UXKXLEHCQDHLPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H35N3O3S/c1-18(31)15-30(16-19(2)32)22-10-6-20(7-11-22)8-13-25-27(3,4)23-14-21(28-26(33)17-34)9-12-24(23)29(25)5/h6-14,18-19,31-32H,15-17H2,1-5H3,(H-,28,33,34)/p+1.
What are the key properties of N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide?
N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide has a molecular weight of 482.67 g/mol, XLogP of 3.84, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-[4-[bis(2-hydroxypropyl)amino]phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-yl]-2-sulfanylacetamide is sourced from PubChem (CID 89199903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).