(2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole

C31H35N2O+ — CID 119080058

About (2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole

(2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole (PubChem CID 119080058) has the molecular formula C31H35N2O+ and a molecular weight of 451.63 g/mol. Its IUPAC name is (2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole.

Molecular Properties

• Compound Name: (2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole
• PubChem CID: 119080058
• Molecular Formula: C31H35N2O+
• Molecular Weight: 451.63 g/mol
• Exact Mass: 451.27
• IUPAC Name: (2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole
• SMILES: CN1/C(=C\C=C2/C=C(/C=C\C3=[N+](C)c4ccccc4C3(C)C)COC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C31H35N2O/c1-30(2)24-11-7-9-13-26(24)32(5)28(30)17-15-22-19-23(21-34-20-22)16-18-29-31(3,4)25-12-8-10-14-27(25)33(29)6/h7-19H,20-21H2,1-6H3/q+1
• InChIKey: FDZFOHGKUIGILH-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.63
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole?

The IUPAC name of (2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole (CID 119080058) is (2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole.

What is the SMILES notation for (2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole?

The canonical SMILES for (2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole is CN1/C(=C\C=C2/C=C(/C=C\C3=[N+](C)c4ccccc4C3(C)C)COC2)C(C)(C)c2ccccc21.

What is the InChIKey of (2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole?

The InChIKey is FDZFOHGKUIGILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N2O/c1-30(2)24-11-7-9-13-26(24)32(5)28(30)17-15-22-19-23(21-34-20-22)16-18-29-31(3,4)25-12-8-10-14-27(25)33(29)6/h7-19H,20-21H2,1-6H3/q+1.

What are the key properties of (2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole?

(2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole has a molecular weight of 451.63 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1,3,3-trimethyl-2-[(2E)-2-[3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]indole is sourced from PubChem (CID 119080058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).