2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium

C38H35N2O+ — CID 59207642

About 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium

2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium (PubChem CID 59207642) has the molecular formula C38H35N2O+ and a molecular weight of 535.71 g/mol. Its IUPAC name is 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium.

Molecular Properties

• Compound Name: 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium
• PubChem CID: 59207642
• Molecular Formula: C38H35N2O+
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.27
• IUPAC Name: 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium
• SMILES: CCC[n+]1c(/C=C/C=C2/N(C)c3ccccc3C2(C)Cc2ccc3ccccc3c2)oc2ccc3ccccc3c21
• InChI: InChI=1S/C38H35N2O/c1-4-24-40-36(41-34-23-22-29-13-7-8-15-31(29)37(34)40)19-11-18-35-38(2,32-16-9-10-17-33(32)39(35)3)26-27-20-21-28-12-5-6-14-30(28)25-27/h5-23,25H,4,24,26H2,1-3H3/q+1
• InChIKey: VTXFSXNVXPNPKJ-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 20.26 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium?

The IUPAC name of 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium (CID 59207642) is 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium.

What is the SMILES notation for 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium?

The canonical SMILES for 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium is CCC[n+]1c(/C=C/C=C2/N(C)c3ccccc3C2(C)Cc2ccc3ccccc3c2)oc2ccc3ccccc3c21.

What is the InChIKey of 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium?

The InChIKey is VTXFSXNVXPNPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N2O/c1-4-24-40-36(41-34-23-22-29-13-7-8-15-31(29)37(34)40)19-11-18-35-38(2,32-16-9-10-17-33(32)39(35)3)26-27-20-21-28-12-5-6-14-30(28)25-27/h5-23,25H,4,24,26H2,1-3H3/q+1.

What are the key properties of 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium?

2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium has a molecular weight of 535.71 g/mol, XLogP of 8.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-1-propylbenzo[e][1,3]benzoxazol-1-ium is sourced from PubChem (CID 59207642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).