2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid

C38H48N3O2+ — CID 59070820

About 2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid

2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid (PubChem CID 59070820) has the molecular formula C38H48N3O2+ and a molecular weight of 578.82 g/mol. Its IUPAC name is 2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid
• PubChem CID: 59070820
• Molecular Formula: C38H48N3O2+
• Molecular Weight: 578.82 g/mol
• Exact Mass: 578.37
• IUPAC Name: 2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid
• SMILES: CCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2NCC(=O)O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C38H47N3O2/c1-7-24-40-31-18-11-9-16-29(31)37(3,4)33(40)22-20-27-14-13-15-28(36(27)39-26-35(42)43)21-23-34-38(5,6)30-17-10-12-19-32(30)41(34)25-8-2/h9-12,16-23H,7-8,13-15,24-26H2,1-6H3,(H,42,43)/p+1/b27-20+,33-22-
• InChIKey: IYKHIZGKBLSEMX-HJRAMKGQSA-O
• XLogP: 8.16
• TPSA: 55.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.82
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid?

The IUPAC name of 2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid (CID 59070820) is 2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid.

What is the SMILES notation for 2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid?

The canonical SMILES for 2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid is CCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2NCC(=O)O)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid?

The InChIKey is IYKHIZGKBLSEMX-HJRAMKGQSA-O. The full InChI is InChI=1S/C38H47N3O2/c1-7-24-40-31-18-11-9-16-29(31)37(3,4)33(40)22-20-27-14-13-15-28(36(27)39-26-35(42)43)21-23-34-38(5,6)30-17-10-12-19-32(30)41(34)25-8-2/h9-12,16-23H,7-8,13-15,24-26H2,1-6H3,(H,42,43)/p+1/b27-20+,33-22-.

What are the key properties of 2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid?

2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid has a molecular weight of 578.82 g/mol, XLogP of 8.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid is sourced from PubChem (CID 59070820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).