3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid

C44H53N4O3S+ — CID 157136045

About 3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid

3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid (PubChem CID 157136045) has the molecular formula C44H53N4O3S+ and a molecular weight of 718.00 g/mol. Its IUPAC name is 3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid
• PubChem CID: 157136045
• Molecular Formula: C44H53N4O3S+
• Molecular Weight: 718.00 g/mol
• Exact Mass: 717.38
• IUPAC Name: 3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid
• SMILES: CCCCC1(CCCC)/C(=C/C(C#N)=C(\C#N)C2=[N+](CCC(=O)O)c3ccccc3C2(C)Cc2cccs2)N(CCCCCCO)c2ccccc21
• InChI: InChI=1S/C44H52N4O3S/c1-4-6-23-44(24-7-5-2)37-19-11-13-21-39(37)47(25-14-8-9-15-27-49)40(44)29-33(31-45)35(32-46)42-43(3,30-34-17-16-28-52-34)36-18-10-12-20-38(36)48(42)26-22-41(50)51/h10-13,16-21,28-29,49H,4-9,14-15,22-27,30H2,1-3H3/p+1
• InChIKey: BCDRCHNRCIGNGM-UHFFFAOYSA-O
• XLogP: 9.74
• TPSA: 111.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.00
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid?

The IUPAC name of 3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid (CID 157136045) is 3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid is CCCCC1(CCCC)/C(=C/C(C#N)=C(\C#N)C2=[N+](CCC(=O)O)c3ccccc3C2(C)Cc2cccs2)N(CCCCCCO)c2ccccc21.

What is the InChIKey of 3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid?

The InChIKey is BCDRCHNRCIGNGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H52N4O3S/c1-4-6-23-44(24-7-5-2)37-19-11-13-21-39(37)47(25-14-8-9-15-27-49)40(44)29-33(31-45)35(32-46)42-43(3,30-34-17-16-28-52-34)36-18-10-12-20-38(36)48(42)26-22-41(50)51/h10-13,16-21,28-29,49H,4-9,14-15,22-27,30H2,1-3H3/p+1.

What are the key properties of 3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid?

3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid has a molecular weight of 718.00 g/mol, XLogP of 9.74, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3Z)-1,2-dicyano-3-[3,3-dibutyl-1-(6-hydroxyhexyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(thiophen-2-ylmethyl)indol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 157136045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).