5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide

C35H46N3O6+ — CID 176801785

About 5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide

5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide (PubChem CID 176801785) has the molecular formula C35H46N3O6+ and a molecular weight of 604.77 g/mol. Its IUPAC name is 5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide.

Molecular Properties

• Compound Name: 5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide
• PubChem CID: 176801785
• Molecular Formula: C35H46N3O6+
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.34
• IUPAC Name: 5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide
• SMILES: C[N+]1=C(/C=C/C=C2/N(CCCCC(=O)N[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C35H45N3O6/c1-34(2)22-13-6-8-15-24(22)37(5)27(34)17-12-18-28-35(3,4)23-14-7-9-16-25(23)38(28)20-11-10-19-29(40)36-30-32(42)31(41)26(21-39)44-33(30)43/h6-9,12-18,26,30-33,39,41-43H,10-11,19-21H2,1-5H3/p+1/t26-,30-,31-,32-,33?/m1/s1
• InChIKey: BAWDUIRKMHORMF-CRVWWWDQSA-O
• XLogP: 3.02
• TPSA: 125.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide?

The IUPAC name of 5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide (CID 176801785) is 5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide.

What is the SMILES notation for 5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide?

The canonical SMILES for 5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide is C[N+]1=C(/C=C/C=C2/N(CCCCC(=O)N[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide?

The InChIKey is BAWDUIRKMHORMF-CRVWWWDQSA-O. The full InChI is InChI=1S/C35H45N3O6/c1-34(2)22-13-6-8-15-24(22)37(5)27(34)17-12-18-28-35(3,4)23-14-7-9-16-25(23)38(28)20-11-10-19-29(40)36-30-32(42)31(41)26(21-39)44-33(30)43/h6-9,12-18,26,30-33,39,41-43H,10-11,19-21H2,1-5H3/p+1/t26-,30-,31-,32-,33?/m1/s1.

What are the key properties of 5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide?

5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide has a molecular weight of 604.77 g/mol, XLogP of 3.02, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide is sourced from PubChem (CID 176801785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).