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

C43H63N4O9+ — CID 25074400

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

5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 25074400) has the molecular formula C43H63N4O9+ and a molecular weight of 780.00 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-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 25074400
• Molecular Formula: C43H63N4O9+
• Molecular Weight: 780.00 g/mol
• Exact Mass: 779.46
• 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-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: C[N+]1=C(/C=C/C=C2/N(CCCCC(=O)NCCOCCOCCNCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C43H62N4O9/c1-42(2)30-13-6-8-15-32(30)46(5)35(42)17-12-18-36-43(3,4)31-14-7-9-16-33(31)47(36)23-11-10-19-37(49)45-22-25-54-28-27-53-24-20-44-21-26-55-41-40(52)39(51)38(50)34(29-48)56-41/h6-9,12-18,34,38-41,44,48,50-52H,10-11,19-29H2,1-5H3/p+1/t34-,38-,39+,40-,41+/m1/s1
• InChIKey: SSFADTFCQMBTSO-IKEDNOEFSA-O
• XLogP: 2.66
• TPSA: 165.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.00
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]pentanamide (CID 25074400) is 5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]pentanamide is C[N+]1=C(/C=C/C=C2/N(CCCCC(=O)NCCOCCOCCNCCO[C@H]3O[C@H](CO)[C@@H](O)[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-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is SSFADTFCQMBTSO-IKEDNOEFSA-O. The full InChI is InChI=1S/C43H62N4O9/c1-42(2)30-13-6-8-15-32(30)46(5)35(42)17-12-18-36-43(3,4)31-14-7-9-16-33(31)47(36)23-11-10-19-37(49)45-22-25-54-28-27-53-24-20-44-21-26-55-41-40(52)39(51)38(50)34(29-48)56-41/h6-9,12-18,34,38-41,44,48,50-52H,10-11,19-29H2,1-5H3/p+1/t34-,38-,39+,40-,41+/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-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]pentanamide?

5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 780.00 g/mol, XLogP of 2.66, 21 rotatable bonds, 6 hydrogen bond donors, and 11 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-[2-[2-[2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 25074400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).